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-1080226
|
mp-1080226
|
CsTlBr3
|
# generated using pymatgen
data_CsTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86863132
_cell_length_b 5.86863132
_cell_length_c 5.86729503
_cell_angle_alpha 89.99558767
_cell_angle_beta 89.99558767
_cell_angle_gamma 90.00080081
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlBr3
_chemical_formula_sum 'Cs1 Tl1 Br3'
_cell_volume 202.07453033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00187400 0.00187400 0.99525700 1
Tl Tl1 1 0.50404700 0.50404700 0.48418200 1
Br Br2 1 0.50457700 0.00157200 0.48628700 1
Br Br3 1 0.49501700 0.49501700 0.98507300 1
Br Br4 1 0.00157200 0.50457700 0.48628700 1
|
# generated using pymatgen
data_CsTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29944001
_cell_length_b 8.29955601
_cell_length_c 5.86729503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00624002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlBr3
_chemical_formula_sum 'Cs2 Tl2 Br6'
_cell_volume 404.14906083
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99812600 0.00000000 0.99525700 1.0
Cs Cs1 1 0.49812600 0.50000000 0.99525700 1.0
Tl Tl2 1 0.49595300 0.00000000 0.48418200 1.0
Tl Tl3 1 0.99595300 0.50000000 0.48418200 1.0
Br Br4 1 0.74692550 0.74849750 0.48628700 1.0
Br Br5 1 0.50498300 0.00000000 0.98507300 1.0
Br Br6 1 0.74692550 0.25150250 0.48628700 1.0
Br Br7 1 0.24692550 0.24849750 0.48628700 1.0
Br Br8 1 0.00498300 0.50000000 0.98507300 1.0
Br Br9 1 0.24692550 0.75150250 0.48628700 1.0
|
[
[
0.02827968106850382,
5.857633486964367,
0.01107754282661302
],
[
3.026680523664643,
2.9105653001328875,
2.9578736248009334
],
[
3.0143296281307945,
2.907454925542815,
0.009034009931083347
],
[
0.08780933859579856,
2.9635590407901686,
2.905106946525152
],
[
3.0145569601207853,
5.859405813617579,
2.961026165789915
]
] |
[
[
5.867295012602028,
0,
-0.000451838548564649
],
[
0.0004519477738603057,
5.868631302024362,
0.00008202451711393224
],
[
0,
0,
5.868631320000001
]
] |
[
55,
81,
35,
35,
35
] |
[
1,
1,
1
] | -1.445662
| 0
| 0.01193
| 8
| 8
|
[
"Br",
"Cs",
"Tl"
] |
mp-40630
|
mp-40630
|
CaPrMn2O6
|
# generated using pymatgen
data_CaPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45382800
_cell_length_b 5.50013800
_cell_length_c 7.72145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrMn2O6
_chemical_formula_sum 'Ca2 Pr2 Mn4 O12'
_cell_volume 231.61884254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49010700 0.20890000 0.00000000 1
Ca Ca1 1 0.99010700 0.79110000 0.50000000 1
Pr Pr2 1 0.00895700 0.71357800 0.00000000 1
Pr Pr3 1 0.50895700 0.28642200 0.50000000 1
Mn Mn4 1 0.00031700 0.24874300 0.75040200 1
Mn Mn5 1 0.00031700 0.24874300 0.24959800 1
Mn Mn6 1 0.50031700 0.75125700 0.25040200 1
Mn Mn7 1 0.50031700 0.75125700 0.74959800 1
O O8 1 0.07227300 0.23314800 0.50000000 1
O O9 1 0.21896900 0.96860900 0.78905500 1
O O10 1 0.21896900 0.96860900 0.21094500 1
O O11 1 0.28408600 0.46620800 0.20829100 1
O O12 1 0.28408600 0.46620800 0.79170900 1
O O13 1 0.42189900 0.73558600 0.50000000 1
O O14 1 0.57227300 0.76685200 0.00000000 1
O O15 1 0.71896900 0.03139100 0.71094500 1
O O16 1 0.71896900 0.03139100 0.28905500 1
O O17 1 0.78408600 0.53379200 0.70829100 1
O O18 1 0.78408600 0.53379200 0.29170900 1
O O19 1 0.92189900 0.26441400 0.00000000 1
|
# generated using pymatgen
data_CaPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45382800
_cell_length_b 5.50013800
_cell_length_c 7.72145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrMn2O6
_chemical_formula_sum 'Ca2 Pr2 Mn4 O12'
_cell_volume 231.61884254
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49010700 0.20890000 0.00000000 1.0
Ca Ca1 1 0.99010700 0.79110000 0.50000000 1.0
Pr Pr2 1 0.00895700 0.71357800 0.00000000 1.0
Pr Pr3 1 0.50895700 0.28642200 0.50000000 1.0
Mn Mn4 1 0.00031700 0.24874300 0.24959800 1.0
Mn Mn5 1 0.00031700 0.24874300 0.75040200 1.0
Mn Mn6 1 0.50031700 0.75125700 0.74959800 1.0
Mn Mn7 1 0.50031700 0.75125700 0.25040200 1.0
O O8 1 0.07227300 0.23314800 0.50000000 1.0
O O9 1 0.21896900 0.96860900 0.21094500 1.0
O O10 1 0.21896900 0.96860900 0.78905500 1.0
O O11 1 0.28408600 0.46620800 0.79170900 1.0
O O12 1 0.28408600 0.46620800 0.20829100 1.0
O O13 1 0.42189900 0.73558600 0.50000000 1.0
O O14 1 0.57227300 0.76685200 0.00000000 1.0
O O15 1 0.71896900 0.03139100 0.28905500 1.0
O O16 1 0.71896900 0.03139100 0.71094500 1.0
O O17 1 0.78408600 0.53379200 0.29170900 1.0
O O18 1 0.78408600 0.53379200 0.70829100 1.0
O O19 1 0.92189900 0.26441400 0.00000000 1.0
|
[
[
2.6729592795959998,
1.1489788282,
2.3402621351258316e-16
],
[
5.399873279595999,
4.3511591718,
3.8607250000000004
],
[
0.04884993739599975,
3.924777473764,
2.433145045040639e-16
],
[
2.775763937396,
1.575360526236,
3.8607250000000004
],
[
0.0017288634759999163,
1.368120826534,
5.7941915229
],
[
0.0017288634759999163,
1.368120826534,
1.9272584770999999
],
[
2.7286428634759994,
4.132017173465999,
1.9334665229000005
],
[
2.7286428634759994,
4.132017173465999,
5.7879834771
],
[
0.39416451104399997,
1.282346174424,
3.860725
],
[
1.1942192633319997,
5.327483168042,
6.09264872975
],
[
1.1942192633319997,
5.327483168042,
1.6288012702500003
],
[
1.5493561812079997,
2.564208336704,
1.6083085419500003
],
[
1.5493561812079997,
2.564208336704,
6.11314145805
],
[
2.3009645793719997,
4.045824510868,
3.8607250000000004
],
[
3.1210785110439994,
4.217791825576,
4.49376203354957e-16
],
[
3.9211332633319995,
0.172654831958,
5.489526270250001
],
[
3.9211332633319995,
0.172654831958,
2.23192372975
],
[
4.276270181207999,
2.935929663296,
5.46903354195
],
[
4.276270181207999,
2.935929663296,
2.2524164580500003
],
[
5.027878579372,
1.4543134891319998,
3.969197884075892e-16
]
] |
[
[
5.453828,
0,
3.3395065016501054e-16
],
[
-3.3678631982843623e-16,
5.500138,
3.3678631982843623e-16
],
[
0,
0,
7.72145
]
] |
[
20,
20,
59,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.742862
| 0
| 0
| 31
| 31
|
[
"Ca",
"Mn",
"O",
"Pr"
] |
mp-1080443
|
mp-1080443
|
YCu
|
# generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44800000
_cell_length_b 5.41755200
_cell_length_c 7.20772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu
_chemical_formula_sum 'Y4 Cu4'
_cell_volume 173.68655295
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.36675300 0.68114400 1
Y Y1 1 0.25000000 0.13324700 0.18114400 1
Y Y2 1 0.75000000 0.63324700 0.31885600 1
Y Y3 1 0.75000000 0.86675300 0.81885600 1
Cu Cu4 1 0.25000000 0.87592300 0.53201100 1
Cu Cu5 1 0.25000000 0.62407700 0.03201100 1
Cu Cu6 1 0.75000000 0.12407700 0.46798900 1
Cu Cu7 1 0.75000000 0.37592300 0.96798900 1
|
# generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44800000
_cell_length_b 5.41755200
_cell_length_c 7.20772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu
_chemical_formula_sum 'Y4 Cu4'
_cell_volume 173.68655295
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.36675300 0.68114400 1.0
Y Y1 1 0.25000000 0.13324700 0.18114400 1.0
Y Y2 1 0.75000000 0.63324700 0.31885600 1.0
Y Y3 1 0.75000000 0.86675300 0.81885600 1.0
Cu Cu4 1 0.25000000 0.87592300 0.53201100 1.0
Cu Cu5 1 0.25000000 0.62407700 0.03201100 1.0
Cu Cu6 1 0.75000000 0.12407700 0.46798900 1.0
Cu Cu7 1 0.75000000 0.37592300 0.96798900 1.0
|
[
[
1.1119999999999999,
1.9869034486559998,
4.909499999688
],
[
1.112,
0.721872551344,
1.305636499688
],
[
3.3360000000000003,
3.430648551344,
2.2982270003120004
],
[
3.336,
4.695679448656,
5.902090500312001
],
[
1.1119999999999999,
4.745358400495999,
3.8345900489970006
],
[
1.1119999999999999,
3.3809695995039997,
0.23072654899700026
],
[
3.3360000000000003,
0.672193599504,
3.3731369510030005
],
[
3.3360000000000003,
2.036582400496,
6.977000451003001
]
] |
[
[
4.448,
0,
2.723614481303714e-16
],
[
-3.3172938580071707e-16,
5.417552,
3.3172938580071707e-16
],
[
0,
0,
7.207727
]
] |
[
39,
39,
39,
39,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.258562
| 0
| 0
| 62
| 62
|
[
"Cu",
"Y"
] |
mp-1181552
|
mp-1181552
|
CsNi2F6
|
# generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26618241
_cell_length_b 7.26618241
_cell_length_c 7.26618241
_cell_angle_alpha 120.58665633
_cell_angle_beta 117.93790627
_cell_angle_gamma 91.29755409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNi2F6
_chemical_formula_sum 'Cs2 Ni4 F12'
_cell_volume 274.04189503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37764200 0.62764200 0.75000000 1
Cs Cs1 1 0.62235800 0.37235800 0.25000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
F F6 1 0.67429100 0.30844200 0.73841100 1
F F7 1 0.07003100 0.30844200 0.13415100 1
F F8 1 0.32570900 0.06412100 0.63415100 1
F F9 1 0.32570900 0.69155800 0.26158900 1
F F10 1 0.32130300 0.07130300 0.25000000 1
F F11 1 0.92272700 0.67272700 0.25000000 1
F F12 1 0.67429100 0.93587900 0.36584900 1
F F13 1 0.92996900 0.06412100 0.23841100 1
F F14 1 0.92996900 0.69155800 0.86584900 1
F F15 1 0.07727300 0.32727300 0.75000000 1
F F16 1 0.07003100 0.93587900 0.76158900 1
F F17 1 0.67869700 0.92869700 0.75000000 1
|
# generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20165600
_cell_length_b 7.49147000
_cell_length_c 10.15892000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNi2F6
_chemical_formula_sum 'Cs4 Ni8 F24'
_cell_volume 548.08378930
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.75000000 0.62764200 1.0
Cs Cs1 1 0.00000000 0.25000000 0.37235800 1.0
Cs Cs2 1 0.50000000 0.25000000 0.12764200 1.0
Cs Cs3 1 0.50000000 0.75000000 0.87235800 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.25000000 0.75000000 1.0
F F12 1 0.68628100 0.05213000 0.62216100 1.0
F F13 1 0.18628100 0.94787000 0.12216100 1.0
F F14 1 0.68628100 0.94787000 0.37783900 1.0
F F15 1 0.31371900 0.94787000 0.37783900 1.0
F F16 1 0.50000000 0.75000000 0.57130300 1.0
F F17 1 0.00000000 0.25000000 0.67272700 1.0
F F18 1 0.31371900 0.05213000 0.62216100 1.0
F F19 1 0.18628100 0.05213000 0.87783900 1.0
F F20 1 0.81371900 0.05213000 0.87783900 1.0
F F21 1 0.00000000 0.75000000 0.32727300 1.0
F F22 1 0.81371900 0.94787000 0.12216100 1.0
F F23 1 0.50000000 0.25000000 0.42869700 1.0
F F24 1 0.18628100 0.55213000 0.12216100 1.0
F F25 1 0.68628100 0.44787000 0.62216100 1.0
F F26 1 0.18628100 0.44787000 0.87783900 1.0
F F27 1 0.81371900 0.44787000 0.87783900 1.0
F F28 1 0.00000000 0.25000000 0.07130300 1.0
F F29 1 0.50000000 0.75000000 0.17272700 1.0
F F30 1 0.81371900 0.55213000 0.12216100 1.0
F F31 1 0.68628100 0.55213000 0.37783900 1.0
F F32 1 0.31371900 0.55213000 0.37783900 1.0
F F33 1 0.50000000 0.25000000 0.82727300 1.0
F F34 1 0.31371900 0.44787000 0.62216100 1.0
F F35 1 0.00000000 0.75000000 0.92869700 1.0
|
[
[
4.195607065085139,
0.7377410169693595,
7.178672419676368
],
[
4.262931301523405,
5.291623772986015,
7.060672397277635
],
[
7.3568540935959605,
3.0146823949776875,
8.904098059319761
],
[
0,
0,
0
],
[
4.229269183304273,
3.014682394977687,
3.486581203034357
],
[
7.3568540935959605,
3.0146823949776875,
12.537189264762405
],
[
6.801468502053465,
2.592439949372323,
7.170425804329019
],
[
7.673429570457466,
4.978500771349263,
12.908311264379169
],
[
5.581798903073726,
3.4369188112182627,
9.308148531340839
],
[
1.657069864555079,
3.436924840583052,
7.068919012624983
],
[
0.839747722786116,
1.0774293998706557,
5.794346189504658
],
[
5.47996679856118,
3.4805895003919094,
4.9275592272259345
],
[
2.8767394635348196,
2.5924459787371124,
4.931196285613162
],
[
4.709837834669726,
1.050857989241323,
3.5702630712906895
],
[
0.785108796151079,
1.0508640186061118,
1.331033552574835
],
[
2.978571568047365,
2.5487752895634657,
9.311785589728068
],
[
3.74870053193882,
4.978506800714052,
10.669081745663311
],
[
7.618790643822429,
4.95193539008472,
8.444998627449344
]
] |
[
[
6.255169820583376,
0,
3.568851301685521
],
[
2.203368546025169,
6.029364789955375,
3.4043111043831935
],
[
0,
0,
7.266182410885287
]
] |
[
55,
55,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.348655
| 1.0151
| 0.009319
| 74
| 74
|
[
"Cs",
"F",
"Ni"
] |
mp-1181655
|
mp-1181655
|
Cs3Sn4Au
|
# generated using pymatgen
data_Cs3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74943400
_cell_length_b 7.55143400
_cell_length_c 15.55288500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sn4Au
_chemical_formula_sum 'Cs6 Sn8 Au2'
_cell_volume 792.69797120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07474900 0.50000000 0.69448600 1
Cs Cs1 1 0.92525100 0.00000000 0.19448600 1
Cs Cs2 1 0.92525100 0.00000000 0.80551400 1
Cs Cs3 1 0.48519100 0.50000000 0.50000000 1
Cs Cs4 1 0.51480900 0.00000000 0.00000000 1
Cs Cs5 1 0.07474900 0.50000000 0.30551400 1
Sn Sn6 1 0.93484700 0.20349700 0.50000000 1
Sn Sn7 1 0.36868400 0.50000000 0.10046900 1
Sn Sn8 1 0.93484700 0.79650300 0.50000000 1
Sn Sn9 1 0.63131600 0.00000000 0.60046900 1
Sn Sn10 1 0.63131600 0.00000000 0.39953100 1
Sn Sn11 1 0.06515300 0.29650300 0.00000000 1
Sn Sn12 1 0.06515300 0.70349700 0.00000000 1
Sn Sn13 1 0.36868400 0.50000000 0.89953100 1
Au Au14 1 0.71522800 0.50000000 0.00000000 1
Au Au15 1 0.28477200 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Cs3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74943400
_cell_length_b 7.55143400
_cell_length_c 15.55288500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sn4Au
_chemical_formula_sum 'Cs6 Sn8 Au2'
_cell_volume 792.69797120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07474900 0.50000000 0.69448600 1.0
Cs Cs1 1 0.92525100 0.00000000 0.19448600 1.0
Cs Cs2 1 0.92525100 0.00000000 0.80551400 1.0
Cs Cs3 1 0.48519100 0.50000000 0.50000000 1.0
Cs Cs4 1 0.51480900 0.00000000 0.00000000 1.0
Cs Cs5 1 0.07474900 0.50000000 0.30551400 1.0
Sn Sn6 1 0.93484700 0.20349700 0.50000000 1.0
Sn Sn7 1 0.36868400 0.50000000 0.10046900 1.0
Sn Sn8 1 0.93484700 0.79650300 0.50000000 1.0
Sn Sn9 1 0.63131600 0.00000000 0.60046900 1.0
Sn Sn10 1 0.63131600 0.00000000 0.39953100 1.0
Sn Sn11 1 0.06515300 0.29650300 0.00000000 1.0
Sn Sn12 1 0.06515300 0.70349700 0.00000000 1.0
Sn Sn13 1 0.36868400 0.50000000 0.89953100 1.0
Au Au14 1 0.71522800 0.50000000 0.00000000 1.0
Au Au15 1 0.28477200 0.00000000 0.50000000 1.0
|
[
[
0.5045134420659998,
3.775717,
10.801260892110001
],
[
6.244920557934,
0,
3.0248183921100003
],
[
6.244920557934,
0,
12.528066607889999
],
[
3.2747646318939996,
3.775717,
7.7764425
],
[
3.474669368106,
0,
2.1276213598731845e-16
],
[
0.5045134420659998,
3.775717,
4.751624107890001
],
[
6.309688126598,
1.5366941646980001,
7.776442500000001
],
[
2.4884083248559996,
3.775717,
1.5625828030650004
],
[
6.309688126598,
6.014739835302,
7.776442500000001
],
[
4.261025675143999,
0,
9.339025303065
],
[
4.261025675143999,
0,
6.213859696935001
],
[
0.4397458734019999,
2.2390228353020003,
1.6402727623852212e-16
],
[
0.43974587340199967,
5.312411164698001,
3.5221803524510425e-16
],
[
2.4884083248559996,
3.775717,
13.990302196935
],
[
4.8273841809519995,
3.775717,
5.267880161996841e-16
],
[
1.9220498190480002,
0,
7.7764425
]
] |
[
[
6.749434,
0,
4.1328363720781585e-16
],
[
-4.623919738536247e-16,
7.551434,
4.623919738536247e-16
],
[
0,
0,
15.552885
]
] |
[
55,
55,
55,
55,
55,
55,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79
] |
[
1,
1,
1
] | -0.246457
| 0.7296
| 0.042303
| 59
| 59
|
[
"Au",
"Cs",
"Sn"
] |
mp-1226100
|
mp-1226100
|
CoCu2SnSe4
|
# generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99467169
_cell_length_b 6.99467169
_cell_length_c 6.99467169
_cell_angle_alpha 131.82883054
_cell_angle_beta 131.82883054
_cell_angle_gamma 70.49950515
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2SnSe4
_chemical_formula_sum 'Co1 Cu2 Sn1 Se4'
_cell_volume 186.17855467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Sn Sn3 1 0.25000000 0.75000000 0.50000000 1
Se Se4 1 0.11916600 0.15441700 0.50526400 1
Se Se5 1 0.84558300 0.35084700 0.96474900 1
Se Se6 1 0.64915300 0.61390200 0.49473600 1
Se Se7 1 0.38609800 0.88083400 0.03525100 1
|
# generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70906200
_cell_length_b 5.70906200
_cell_length_c 11.42431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2SnSe4
_chemical_formula_sum 'Co2 Cu4 Sn2 Se8'
_cell_volume 372.35710933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1.0
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.75000000 1.0
Se Se8 1 0.77025750 0.73500650 0.38415950 1.0
Se Se9 1 0.23500650 0.72974250 0.11584050 1.0
Se Se10 1 0.22974250 0.26499350 0.38415950 1.0
Se Se11 1 0.76499350 0.27025750 0.11584050 1.0
Se Se12 1 0.27025750 0.23500650 0.88415950 1.0
Se Se13 1 0.73500650 0.22974250 0.61584050 1.0
Se Se14 1 0.72974250 0.76499350 0.88415950 1.0
Se Se15 1 0.26499350 0.77025750 0.61584050 1.0
|
[
[
2.085257121028859,
2.5534467891908648,
-2.3298726778331913
],
[
0,
0,
0
],
[
3.6486351906097565,
1.2767233945954324,
1.1674631670978552
],
[
0.5218790514479619,
3.830170183786297,
1.1674631672357614
],
[
-0.018283558065965756,
3.1351321815557003,
3.666184054063515
],
[
3.4898020624536885,
4.498325498220293,
-2.401799267030993
],
[
3.2225688900095095,
0.7885911856929715,
3.501923370394465
],
[
1.6469410897182046,
1.7917382912944941,
-0.09645548875975216
]
] |
[
[
5.212013260190653,
0,
-2.3298726779710974
],
[
-1.041499018132935,
5.1068935783817295,
-2.329872677695285
],
[
0,
0,
6.99467169
]
] |
[
27,
29,
29,
50,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.471202
| 0
| 0.053684
| 82
| 82
|
[
"Co",
"Cu",
"Se",
"Sn"
] |
mp-1087540
|
mp-1087540
|
CdCu2SiTe4
|
# generated using pymatgen
data_CdCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43453554
_cell_length_b 7.43453554
_cell_length_c 7.43453554
_cell_angle_alpha 130.97671949
_cell_angle_beta 130.97671949
_cell_angle_gamma 71.85006950
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2SiTe4
_chemical_formula_sum 'Cd1 Cu2 Si1 Te4'
_cell_volume 229.10388938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.86478500 0.40397400 0.00000000 1
Te Te5 1 0.40397400 0.86478500 0.00000000 1
Te Te6 1 0.13521500 0.13521500 0.53918900 1
Te Te7 1 0.59602600 0.59602600 0.46081100 1
|
# generated using pymatgen
data_CdCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16885200
_cell_length_b 6.16885200
_cell_length_c 12.04075599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2SiTe4
_chemical_formula_sum 'Cd2 Cu4 Si2 Te8'
_cell_volume 458.20777789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.00000000 1.0
Si Si7 1 0.00000000 0.00000000 0.50000000 1.0
Te Te8 1 0.73040550 0.73040550 0.86562050 1.0
Te Te9 1 0.26959450 0.26959450 0.86562050 1.0
Te Te10 1 0.23040550 0.76959450 0.63437950 1.0
Te Te11 1 0.76959450 0.23040550 0.63437950 1.0
Te Te12 1 0.23040550 0.23040550 0.36562050 1.0
Te Te13 1 0.76959450 0.76959450 0.36562050 1.0
Te Te14 1 0.73040550 0.26959450 0.13437950 1.0
Te Te15 1 0.26959450 0.73040550 0.13437950 1.0
|
[
[
0,
0,
0
],
[
3.9179279096760578,
1.3725607924915642,
1.1579461583880266
],
[
0.5279906011901132,
4.117682377474693,
1.157946158819208
],
[
2.2229592554330853,
2.7451215849831283,
-2.559321611396382
],
[
3.844763639419402,
4.747879939739269,
-2.4284275422279813
],
[
1.7960354845086504,
2.217915494343948,
-0.06970044008962444
],
[
0.06339854784142822,
3.2723276756223076,
3.5649563085647316
],
[
3.1876393499628612,
0.7423632302269872,
3.5649563081673437
]
] |
[
[
5.61289656391903,
0,
-2.559321611827564
],
[
-1.1669780530528593,
5.490243169966257,
-2.559321610965201
],
[
0,
0,
7.43453554
]
] |
[
48,
29,
29,
14,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.386419
| 0.532
| 0
| 121
| 121
|
[
"Cd",
"Cu",
"Si",
"Te"
] |
mp-9712
|
mp-9712
|
Ba3BPO3
|
# generated using pymatgen
data_Ba3BPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57506755
_cell_length_b 5.57506755
_cell_length_c 13.70876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BPO3
_chemical_formula_sum 'Ba6 B2 P2 O6'
_cell_volume 369.00231977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.40183500 1
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1
Ba Ba2 1 0.00000000 0.00000000 0.75000000 1
Ba Ba3 1 0.66666700 0.33333300 0.90183500 1
Ba Ba4 1 0.66666700 0.33333300 0.59816500 1
Ba Ba5 1 0.33333300 0.66666700 0.09816500 1
B B6 1 0.66666700 0.33333300 0.25000000 1
B B7 1 0.33333300 0.66666700 0.75000000 1
P P8 1 0.00000000 0.00000000 0.00000000 1
P P9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.47815100 0.95630100 0.75000000 1
O O11 1 0.52184900 0.47815100 0.25000000 1
O O12 1 0.52184900 0.04369900 0.25000000 1
O O13 1 0.04369900 0.52184900 0.75000000 1
O O14 1 0.47815100 0.52184900 0.75000000 1
O O15 1 0.95630100 0.47815100 0.25000000 1
|
# generated using pymatgen
data_Ba3BPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57506755
_cell_length_b 5.57506755
_cell_length_c 13.70876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BPO3
_chemical_formula_sum 'Ba6 B2 P2 O6'
_cell_volume 369.00229962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.40183500 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.66666667 0.33333333 0.90183500 1.0
Ba Ba4 1 0.66666667 0.33333333 0.59816500 1.0
Ba Ba5 1 0.33333333 0.66666667 0.09816500 1.0
B B6 1 0.66666667 0.33333333 0.25000000 1.0
B B7 1 0.33333333 0.66666667 0.75000000 1.0
P P8 1 0.00000000 0.00000000 0.00000000 1.0
P P9 1 0.00000000 0.00000000 0.50000000 1.0
O O10 1 0.47815050 0.95630100 0.75000000 1.0
O O11 1 0.52184950 0.47815050 0.25000000 1.0
O O12 1 0.52184950 0.04369900 0.25000000 1.0
O O13 1 0.04369900 0.52184950 0.75000000 1.0
O O14 1 0.47815050 0.52184950 0.75000000 1.0
O O15 1 0.95630100 0.47815050 0.25000000 1.0
|
[
[
2.7875339983078558,
1.6093833323958044,
8.2001004254
],
[
0,
0,
10.28157
],
[
0,
0,
3.4271899999999986
],
[
-5.629743338802005e-16,
3.218766664791609,
1.3457204254
],
[
-5.629743338802005e-16,
3.218766664791609,
5.508659574600001
],
[
2.7875339983078558,
1.6093833323958044,
12.3630395746
],
[
-5.629743338802005e-16,
3.218766664791609,
10.28157
],
[
2.7875339983078558,
1.6093833323958044,
3.4271899999999995
],
[
0,
0,
0
],
[
0,
0,
6.85438
],
[
1.5764842776750103,
2.308579921155162,
3.4271899999999995
],
[
-1.0925728240314857e-15,
4.617169498610318,
10.28157
],
[
1.2110497206328446,
2.5195700760322515,
10.28157
],
[
3.998583718940699,
2.308579921155162,
3.42719
],
[
2.7875339983078553,
0.21098049857709567,
3.427189999999999
],
[
-1.211049720632844,
2.5195700760322515,
10.28157
]
] |
[
[
5.5750679966157115,
0,
1.5792882295929353e-15
],
[
-2.787533998307857,
4.828149997187413,
3.413744315068888e-16
],
[
0,
0,
13.70876
]
] |
[
56,
56,
56,
56,
56,
56,
5,
5,
15,
15,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.495695
| 1.4707
| 0
| 194
| 194
|
[
"B",
"Ba",
"O",
"P"
] |
mp-1216055
|
mp-1216055
|
YbEu(InCu4)2
|
# generated using pymatgen
data_YbEu(InCu4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13327845
_cell_length_b 5.13327845
_cell_length_c 8.84097335
_cell_angle_alpha 73.12337855
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEu(InCu4)2
_chemical_formula_sum 'Yb1 Eu1 In2 Cu8'
_cell_volume 190.07947763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37476100 0.74952200 0.87571700 1
Eu Eu1 1 0.87540800 0.75081500 0.37377700 1
In In2 1 0.00168900 0.00337800 0.99493200 1
In In3 1 0.49827100 0.99654100 0.50518800 1
Cu Cu4 1 0.43917100 0.37911100 0.18171800 1
Cu Cu5 1 0.93741600 0.37012700 0.69245700 1
Cu Cu6 1 0.43917100 0.87834200 0.18171800 1
Cu Cu7 1 0.93741600 0.87483300 0.69245700 1
Cu Cu8 1 0.18661600 0.37323100 0.44015300 1
Cu Cu9 1 0.68743100 0.37486100 0.93770800 1
Cu Cu10 1 0.93994000 0.37911100 0.18171800 1
Cu Cu11 1 0.43271000 0.37012700 0.69245700 1
|
# generated using pymatgen
data_YbEu(InCu4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13327845
_cell_length_b 5.13327845
_cell_length_c 24.98827102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEu(InCu4)2
_chemical_formula_sum 'Yb3 Eu3 In6 Cu24'
_cell_volume 570.23843345
_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
Yb Yb0 1 0.33333333 0.66666667 0.29190567 1.0
Yb Yb1 1 0.00000000 0.00000000 0.62523900 1.0
Yb Yb2 1 0.66666667 0.33333333 0.95857233 1.0
Eu Eu3 1 0.00000000 0.00000000 0.12459233 1.0
Eu Eu4 1 0.66666667 0.33333333 0.45792567 1.0
Eu Eu5 1 0.33333333 0.66666667 0.79125900 1.0
In In6 1 0.66666667 0.33333333 0.33164400 1.0
In In7 1 0.33333333 0.66666667 0.16839600 1.0
In In8 1 0.33333333 0.66666667 0.66497733 1.0
In In9 1 0.00000000 0.00000000 0.50172933 1.0
In In10 1 0.00000000 0.00000000 0.99831067 1.0
In In11 1 0.66666667 0.33333333 0.83506267 1.0
Cu Cu12 1 0.50025633 0.00051267 0.06057267 1.0
Cu Cu13 1 0.83176500 0.66353000 0.23081900 1.0
Cu Cu14 1 0.99948733 0.49974367 0.06057267 1.0
Cu Cu15 1 0.33647000 0.16823500 0.23081900 1.0
Cu Cu16 1 0.66666667 0.33333333 0.14671767 1.0
Cu Cu17 1 0.00000000 0.00000000 0.31256933 1.0
Cu Cu18 1 0.50025633 0.49974367 0.06057267 1.0
Cu Cu19 1 0.83176500 0.16823500 0.23081900 1.0
Cu Cu20 1 0.16692300 0.33384600 0.39390600 1.0
Cu Cu21 1 0.49843167 0.99686333 0.56415233 1.0
Cu Cu22 1 0.66615400 0.83307700 0.39390600 1.0
Cu Cu23 1 0.00313667 0.50156833 0.56415233 1.0
Cu Cu24 1 0.33333333 0.66666667 0.48005100 1.0
Cu Cu25 1 0.66666667 0.33333333 0.64590267 1.0
Cu Cu26 1 0.16692300 0.83307700 0.39390600 1.0
Cu Cu27 1 0.49843167 0.50156833 0.56415233 1.0
Cu Cu28 1 0.83358967 0.66717933 0.72723933 1.0
Cu Cu29 1 0.16509833 0.33019667 0.89748567 1.0
Cu Cu30 1 0.33282067 0.16641033 0.72723933 1.0
Cu Cu31 1 0.66980333 0.83490167 0.89748567 1.0
Cu Cu32 1 0.00000000 0.00000000 0.81338433 1.0
Cu Cu33 1 0.33333333 0.66666667 0.97923600 1.0
Cu Cu34 1 0.83358967 0.16641033 0.72723933 1.0
Cu Cu35 1 0.16509833 0.83490167 0.89748567 1.0
|
[
[
4.465609309043613,
2.7365617566247615,
2.96230963110895
],
[
0.8898686571749415,
0.545321771263707,
5.907769466102651
],
[
7.130175538669804,
4.369432655061219,
3.020273772991009
],
[
3.583473019642383,
2.195984463783196,
5.87002632807603
],
[
2.888840039281153,
0.26287211626735224,
8.159690643755216
],
[
1.5725049894798893,
2.4829247413451565,
3.6576487603447947
],
[
1.5457005096653766,
2.454650451117266,
8.159690438041896
],
[
2.926204159025649,
0.2739148460266359,
3.657648967675415
],
[
5.809388980115077,
3.5600438942743997,
7.373887805795482
],
[
2.2324462012598296,
1.3680642254693032,
1.4823363569413563
],
[
4.005577392295779,
2.454650451117266,
8.905962363974078
],
[
0.4469879497058629,
0.27391484602663535,
2.905509920231328
]
] |
[
[
4.912198803501019,
0,
1.4902518445274826
],
[
2.2300448969776983,
4.3768251126765305,
1.4902514337326442
],
[
0,
0,
8.840973760794848
]
] |
[
70,
63,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.21762
| 0
| 0.012491
| 160
| 160
|
[
"Cu",
"Eu",
"In",
"Yb"
] |
mp-1104660
|
mp-1104660
|
Bi(PdO2)2
|
# generated using pymatgen
data_Bi(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78916825
_cell_length_b 6.17570507
_cell_length_c 6.51858510
_cell_angle_alpha 114.88916922
_cell_angle_beta 95.76740967
_cell_angle_gamma 111.71153415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi(PdO2)2
_chemical_formula_sum 'Bi2 Pd4 O8'
_cell_volume 187.11657263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.85914900 0.23997100 0.64936400 1
Bi Bi1 1 0.14085100 0.76002900 0.35063600 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
Pd Pd4 1 0.50000000 0.50000000 0.50000000 1
Pd Pd5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.64435400 0.39617000 0.22831900 1
O O7 1 0.35564600 0.60383000 0.77168100 1
O O8 1 0.83824400 0.86015000 0.64564100 1
O O9 1 0.16175600 0.13985000 0.35435900 1
O O10 1 0.51901900 0.87362400 0.24667600 1
O O11 1 0.48098100 0.12637600 0.75332400 1
O O12 1 0.87672300 0.64548800 0.98891000 1
O O13 1 0.12327700 0.35451200 0.01109000 1
|
# generated using pymatgen
data_Bi(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78916825
_cell_length_b 6.17570507
_cell_length_c 6.79882794
_cell_angle_alpha 100.94315992
_cell_angle_beta 114.77891533
_cell_angle_gamma 111.71153415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi(PdO2)2
_chemical_formula_sum 'Bi2 Pd4 O8'
_cell_volume 187.11657287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.79021500 0.40939300 0.64936400 1.0
Bi Bi1 1 0.20978500 0.59060700 0.35063600 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 1.00000000 1.00000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.00000000 1.0
O O6 1 0.58396500 0.83214900 0.22831900 1.0
O O7 1 0.41603500 0.16785100 0.77168100 1.0
O O8 1 0.80739700 0.78549100 0.64564100 1.0
O O9 1 0.19260300 0.21450900 0.35435900 1.0
O O10 1 0.72765700 0.37305200 0.24667600 1.0
O O11 1 0.27234300 0.62694800 0.75332400 1.0
O O12 1 0.11218700 0.34342200 0.98891000 1.0
O O13 1 0.88781300 0.65657800 0.01109000 1.0
|
[
[
4.3345571583617275,
1.1959292098683996,
3.1094028297786522
],
[
-1.1334357630567637,
3.787711354484791,
0.22829246060842667
],
[
0,
0,
0
],
[
1.6005606976524813,
2.4918202821765956,
-1.5904449048064608
],
[
1.6005606976524813,
2.4918202821765956,
1.6688476451935392
],
[
2.87993182575043,
0,
-0.29087787081834765
],
[
2.697694263662056,
1.9743688823798038,
0.08376124859018733
],
[
0.5034271316429066,
3.009271681973387,
3.253934041796891
],
[
2.6272689950217853,
4.286678431428397,
1.4853673740868392
],
[
0.573852400283177,
0.6969621329247938,
1.8523279163002393
],
[
0.7541000277114405,
4.353828004392492,
-0.9646296861425984
],
[
2.447021367593522,
0.6298125599606988,
4.302324976529677
],
[
3.3981675186674116,
3.2168801806032126,
4.258545500896213
],
[
-0.19704612336244837,
1.7667603837499786,
-0.9208502105091347
]
] |
[
[
5.75986365150086,
0,
-0.5817557416366953
],
[
-2.558742256195897,
4.983640564353191,
-2.5991340679762263
],
[
0,
0,
6.5185851
]
] |
[
83,
83,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.148015
| 0
| 0
| 2
| 2
|
[
"Bi",
"O",
"Pd"
] |
mp-627119
|
mp-627119
|
VHO3
|
# generated using pymatgen
data_VHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63413400
_cell_length_b 6.17562233
_cell_length_c 12.14103132
_cell_angle_alpha 93.53318591
_cell_angle_beta 90.02793286
_cell_angle_gamma 106.41795830
_symmetry_Int_Tables_number 1
_chemical_formula_structural VHO3
_chemical_formula_sum 'V4 H4 O12'
_cell_volume 260.82889462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.92152700 0.84906600 0.86323600 1
V V1 1 0.07872600 0.15105000 0.13651300 1
V V2 1 0.21910200 0.43202600 0.86337800 1
V V3 1 0.78137800 0.56750500 0.13659200 1
H H4 1 0.59232000 0.38295600 0.50193100 1
H H5 1 0.88782900 0.24420900 0.48868700 1
H H6 1 0.10897900 0.70674700 0.48478100 1
H H7 1 0.44703700 0.91571400 0.50712600 1
O O8 1 0.38588600 0.77541900 0.89343700 1
O O9 1 0.61424700 0.22427700 0.10625600 1
O O10 1 0.07412700 0.14673400 0.91270800 1
O O11 1 0.92623400 0.85339500 0.08789500 1
O O12 1 0.75596500 0.50848100 0.89994300 1
O O13 1 0.24451400 0.49150500 0.09977200 1
O O14 1 0.92215400 0.85079300 0.73153500 1
O O15 1 0.07875000 0.15164800 0.26845600 1
O O16 1 0.20102700 0.39506800 0.73167700 1
O O17 1 0.79972200 0.60222900 0.26829500 1
O O18 1 0.61492600 0.22975600 0.49236600 1
O O19 1 0.38288000 0.75006700 0.50066100 1
|
# generated using pymatgen
data_VHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63413400
_cell_length_b 6.17562233
_cell_length_c 12.14103132
_cell_angle_alpha 93.53318591
_cell_angle_beta 90.02793286
_cell_angle_gamma 106.41795830
_symmetry_Int_Tables_number 1
_chemical_formula_structural VHO3
_chemical_formula_sum 'V4 H4 O12'
_cell_volume 260.82889473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.92152700 0.84906600 0.86323600 1.0
V V1 1 0.07872600 0.15105000 0.13651300 1.0
V V2 1 0.21910200 0.43202600 0.86337800 1.0
V V3 1 0.78137800 0.56750500 0.13659200 1.0
H H4 1 0.59232000 0.38295600 0.50193100 1.0
H H5 1 0.88782900 0.24420900 0.48868700 1.0
H H6 1 0.10897900 0.70674700 0.48478100 1.0
H H7 1 0.44703700 0.91571400 0.50712600 1.0
O O8 1 0.38588600 0.77541900 0.89343700 1.0
O O9 1 0.61424700 0.22427700 0.10625600 1.0
O O10 1 0.07412700 0.14673400 0.91270800 1.0
O O11 1 0.92623400 0.85339500 0.08789500 1.0
O O12 1 0.75596500 0.50848100 0.89994300 1.0
O O13 1 0.24451400 0.49150500 0.09977200 1.0
O O14 1 0.92215400 0.85079300 0.73153500 1.0
O O15 1 0.07875000 0.15164800 0.26845600 1.0
O O16 1 0.20102700 0.39506800 0.73167700 1.0
O O17 1 0.79972200 0.60222900 0.26829500 1.0
O O18 1 0.61492600 0.22975600 0.49236600 1.0
O O19 1 0.38288000 0.75006700 0.50066100 1.0
|
[
[
1.866757428931223,
5.0192714855006155,
10.155802603745663
],
[
0.022416326145551436,
0.8929352463587847,
1.599782076995811
],
[
0.04206818930149626,
2.5539307695690194,
10.317489431836531
],
[
1.8489517349941913,
3.3548177225080584,
1.441000655661698
],
[
1.484052609469721,
2.2638524343235673,
5.947164053033011
],
[
2.800179198132593,
1.4436466307714828,
5.838649416528476
],
[
-0.837707564151325,
4.1779497289528775,
5.616572380497861
],
[
0.026051528134215535,
5.41326253680363,
5.80773550996757
],
[
0.04873034599858741,
4.5839056987506295,
10.551451684525915
],
[
1.8407404972851544,
1.325818194290693,
1.2036131558980514
],
[
0.013237286720202527,
0.8674211217425352,
11.025240626464166
],
[
1.876306260984175,
5.0448624598898055,
0.7407073561013491
],
[
1.8596343231394294,
3.0058961072741557,
10.731377606264438
],
[
0.030587684101285827,
2.9055421268558392,
1.0238433547856522
],
[
1.8660212469306023,
5.029480682259713,
8.55615826028497
],
[
0.021459630654483423,
0.8964703359140483,
3.2014785413371514
],
[
0.040897946396655865,
2.3354527766201416,
8.732601073632647
],
[
1.8549994016891165,
3.5600893775531586,
3.026763041603202
],
[
1.8336435110628022,
1.3582074178246206,
5.889300341994519
],
[
0.08206253746740577,
4.434036818474642,
5.792399831001934
]
] |
[
[
3.634133568126579,
0,
-0.0017717143057432764
],
[
-1.7456767503395012,
5.911520995423931,
-0.3805829302278372
],
[
0,
0,
12.14103132
]
] |
[
23,
23,
23,
23,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.917575
| 0.6588
| 0.06923
| 1
| 1
|
[
"H",
"O",
"V"
] |
mp-1216683
|
mp-1216683
|
TiSb4Mo
|
# generated using pymatgen
data_TiSb4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63818700
_cell_length_b 5.44410345
_cell_length_c 7.46882774
_cell_angle_alpha 87.60669660
_cell_angle_beta 75.90336598
_cell_angle_gamma 109.52025332
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSb4Mo
_chemical_formula_sum 'Ti1 Sb4 Mo1'
_cell_volume 133.99860306
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03852200 0.88731900 0.81027500 1
Sb Sb1 1 0.61357200 0.76281000 0.53566600 1
Sb Sb2 1 0.38847300 0.23565800 0.45871100 1
Sb Sb3 1 0.70419700 0.30142600 0.89303200 1
Sb Sb4 1 0.29406300 0.70004200 0.11191500 1
Mo Mo5 1 0.96117200 0.11274500 0.19040100 1
|
# generated using pymatgen
data_TiSb4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26239018
_cell_length_b 3.63818700
_cell_length_c 8.29393341
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.06719272
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSb4Mo
_chemical_formula_sum 'Ti2 Sb8 Mo2'
_cell_volume 267.99720601
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34879700 0.50000000 0.81027500 1.0
Ti Ti1 1 0.84879700 0.00000000 0.81027500 1.0
Sb Sb2 1 0.14923800 0.00000000 0.53566600 1.0
Sb Sb3 1 0.84718450 0.00000000 0.45871100 1.0
Sb Sb4 1 0.09722900 0.50000000 0.89303200 1.0
Sb Sb5 1 0.90597850 0.50000000 0.11191500 1.0
Sb Sb6 1 0.64923800 0.50000000 0.53566600 1.0
Sb Sb7 1 0.34718450 0.50000000 0.45871100 1.0
Sb Sb8 1 0.59722900 0.00000000 0.89303200 1.0
Sb Sb9 1 0.40597850 0.00000000 0.11191500 1.0
Mo Mo10 1 0.65157300 0.50000000 0.19040100 1.0
Mo Mo11 1 0.15157300 0.00000000 0.19040100 1.0
|
[
[
1.9496690366958807,
4.511508239302957,
7.173771580096348
],
[
4.219440400075761,
3.8784513799689724,
5.60401579759154
],
[
0.9153291422453143,
1.1981857806016283,
3.8238375322585894
],
[
1.902294253214843,
1.532578342783298,
7.3624240296975305
],
[
3.2133214438595337,
3.559312097293218,
2.14170290321305
],
[
3.1737201714998946,
0.5732436659647905,
2.299407485934186
]
] |
[
[
3.528627820430959,
0,
0.8861096725855441
],
[
1.595964838308723,
5.084426501971621,
1.1134493257147609
],
[
0,
0,
7.46882774
]
] |
[
22,
51,
51,
51,
51,
42
] |
[
1,
1,
1
] | -0.328638
| 0.0788
| 0.001341
| 8
| 8
|
[
"Mo",
"Sb",
"Ti"
] |
mp-20325
|
mp-20325
|
Ti3InC
|
# generated using pymatgen
data_Ti3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24818400
_cell_length_b 4.24818400
_cell_length_c 4.24818400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3InC
_chemical_formula_sum 'Ti3 In1 C1'
_cell_volume 76.66726254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.00000000 1
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24818400
_cell_length_b 4.24818400
_cell_length_c 4.24818400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3InC
_chemical_formula_sum 'Ti3 In1 C1'
_cell_volume 76.66726254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.124092,
2.124092,
2.6012624688945e-16
],
[
2.124092,
0,
2.124092
],
[
-1.30063123444725e-16,
2.124092,
2.124092
],
[
0,
0,
0
],
[
2.124092,
2.124092,
2.1240920000000005
]
] |
[
[
4.248184,
0,
2.6012624688945e-16
],
[
-2.6012624688945e-16,
4.248184,
2.6012624688945e-16
],
[
0,
0,
4.248184
]
] |
[
22,
22,
22,
49,
6
] |
[
1,
1,
1
] | -0.544741
| 0
| 0
| 221
| 221
|
[
"Ti",
"In",
"C"
] |
mp-850956
|
mp-850956
|
Li2Mn3Cr3O12
|
# generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80314500
_cell_length_b 5.11705400
_cell_length_c 5.25815481
_cell_angle_alpha 70.90137648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3Cr3O12
_chemical_formula_sum 'Li2 Mn3 Cr3 O12'
_cell_volume 223.82220294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Mn Mn2 1 0.33177700 0.00000000 0.50000000 1
Mn Mn3 1 0.66822300 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1
Cr Cr6 1 0.82889100 0.50000000 0.50000000 1
Cr Cr7 1 0.17110900 0.50000000 0.50000000 1
O O8 1 0.50000000 0.78094700 0.70257000 1
O O9 1 0.83685700 0.76890700 0.70252400 1
O O10 1 0.16314300 0.76890700 0.70252400 1
O O11 1 0.33515600 0.25307100 0.70293500 1
O O12 1 0.66484400 0.25307100 0.70293500 1
O O13 1 0.00000000 0.27124700 0.69260100 1
O O14 1 0.33515600 0.74692900 0.29706500 1
O O15 1 0.66484400 0.74692900 0.29706500 1
O O16 1 0.00000000 0.72875300 0.30739900 1
O O17 1 0.50000000 0.21905300 0.29743000 1
O O18 1 0.83685700 0.23109300 0.29747600 1
O O19 1 0.16314300 0.23109300 0.29747600 1
|
# generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11705400
_cell_length_b 8.80314500
_cell_length_c 5.25815481
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.09862352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3Cr3O12
_chemical_formula_sum 'Li2 Mn3 Cr3 O12'
_cell_volume 223.82220300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.66822300 0.50000000 1.0
Mn Mn3 1 0.00000000 0.33177700 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.17110900 0.50000000 1.0
Cr Cr7 1 0.50000000 0.82889100 0.50000000 1.0
O O8 1 0.21905300 0.50000000 0.70257000 1.0
O O9 1 0.23109300 0.16314300 0.70252400 1.0
O O10 1 0.23109300 0.83685700 0.70252400 1.0
O O11 1 0.74692900 0.66484400 0.70293500 1.0
O O12 1 0.74692900 0.33515600 0.70293500 1.0
O O13 1 0.72875300 0.00000000 0.69260100 1.0
O O14 1 0.25307100 0.66484400 0.29706500 1.0
O O15 1 0.25307100 0.33515600 0.29706500 1.0
O O16 1 0.27124700 0.00000000 0.30739900 1.0
O O17 1 0.78094700 0.50000000 0.29743000 1.0
O O18 1 0.76890700 0.16314300 0.29747600 1.0
O O19 1 0.76890700 0.83685700 0.29747600 1.0
|
[
[
-1.7204430006489813,
4.96872900120786,
4.4015725
],
[
0.8380839993510194,
4.96872900120786,
4.786337179284921e-16
],
[
-0.8602215003244906,
2.48436450060393,
5.8824639613350005
],
[
-0.8602215003244906,
2.48436450060393,
2.920681038665
],
[
-0.8602215003244906,
2.48436450060393,
1.6098456143719398e-16
],
[
1.69830549967551,
2.48436450060393,
4.4015725
],
[
1.69830549967551,
2.4843645006039297,
1.506297337805
],
[
1.69830549967551,
2.48436450060393,
7.296847662195002
],
[
-0.08782560910395376,
3.4908799343786066,
4.4015725
],
[
-0.02613713856592478,
3.490651372844551,
1.4361714847350007
],
[
-0.02613713856592478,
3.490651372844551,
7.366973515265
],
[
2.612716426504809,
3.492693520464047,
5.852718134380001
],
[
2.612716426504809,
3.4926935204640466,
2.950426865620001
],
[
2.5374879109695154,
3.4413466749655655,
4.513357237508509e-16
],
[
0.7838945728462109,
1.4760354807438132,
5.852718134380001
],
[
0.783894572846211,
1.4760354807438127,
2.9504268656200003
],
[
0.8591230883815043,
1.527382326242295,
1.8396258923174514e-16
],
[
3.4844366084549745,
1.477849066829254,
4.4015725
],
[
3.422748137916945,
1.4780776283633095,
1.4361714847350007
],
[
3.422748137916945,
1.4780776283633095,
7.366973515265
]
] |
[
[
5.117054000000001,
0,
3.133291901082081e-16
],
[
-1.7204430006489813,
4.96872900120786,
3.2196912287438796e-16
],
[
0,
0,
8.803145
]
] |
[
3,
3,
25,
25,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.06195
| 0.0755
| 0.074943
| 10
| 10
|
[
"Cr",
"Li",
"Mn",
"O"
] |
mp-1173962
|
mp-1173962
|
Li3Mn2O5
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24173168
_cell_length_b 5.93899991
_cell_length_c 6.50676274
_cell_angle_alpha 75.52026143
_cell_angle_beta 95.68056426
_cell_angle_gamma 70.38762441
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 180.99421360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60001200 0.30001700 0.20001500 1
Li Li1 1 0.60000800 0.80001800 0.20001000 1
Li Li2 1 0.20926900 0.09516700 0.38932600 1
Li Li3 1 0.99080900 0.50485600 0.01068500 1
Li Li4 1 0.39122100 0.69788500 0.79955900 1
Li Li5 1 0.80886800 0.90205900 0.60053900 1
Mn Mn6 1 0.19922900 0.60052200 0.39830500 1
Mn Mn7 1 0.79910800 0.40315400 0.59939200 1
Mn Mn8 1 0.00077100 0.99940400 0.00169200 1
Mn Mn9 1 0.40086300 0.19679900 0.80053200 1
O O10 1 0.92705800 0.94000500 0.29208100 1
O O11 1 0.27295000 0.66001800 0.10796900 1
O O12 1 0.12088900 0.54371800 0.68709900 1
O O13 1 0.07905200 0.05630500 0.71286500 1
O O14 1 0.48571600 0.71839900 0.49694000 1
O O15 1 0.71422700 0.88156400 0.90307000 1
O O16 1 0.72241600 0.33849300 0.90030400 1
O O17 1 0.47754200 0.26154600 0.49965700 1
O O18 1 0.27616600 0.13857100 0.07375500 1
O O19 1 0.92382400 0.46149900 0.32620500 1
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24173168
_cell_length_b 5.93899991
_cell_length_c 6.50676274
_cell_angle_alpha 104.47973857
_cell_angle_beta 95.68056426
_cell_angle_gamma 109.61237559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 180.99421349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.39073100 0.79520400 0.31067250 1.0
Li Li3 1 0.60926900 0.20479600 0.68932750 1.0
Li Li4 1 0.20877900 0.39792200 0.90043950 1.0
Li Li5 1 0.79122100 0.60207800 0.09956050 1.0
Mn Mn6 1 0.40077100 0.30055900 0.30169350 1.0
Mn Mn7 1 0.80089200 0.10319100 0.10060650 1.0
Mn Mn8 1 0.59922900 0.69944100 0.69830650 1.0
Mn Mn9 1 0.19910800 0.89680900 0.89939350 1.0
O O10 1 0.67294200 0.64004200 0.40791750 1.0
O O11 1 0.32705800 0.35995800 0.59208250 1.0
O O12 1 0.47911100 0.24375500 0.01289950 1.0
O O13 1 0.52088900 0.75624500 0.98710050 1.0
O O14 1 0.11428400 0.41843600 0.20305850 1.0
O O15 1 0.88571600 0.58156400 0.79694150 1.0
O O16 1 0.87758400 0.03853000 0.79969450 1.0
O O17 1 0.12241600 0.96147000 0.20030550 1.0
O O18 1 0.32383400 0.83860800 0.62624350 1.0
O O19 1 0.67616600 0.16139200 0.37375650 1.0
|
[
[
1.4409957784251286,
1.5999587395003174,
4.552266283779545
],
[
0.3655123179716766,
4.266410872909085,
3.8098085450934964
],
[
3.919740835287639,
0.5075154853292537,
3.421928952477575
],
[
-1.038007280882161,
2.6923433318417698,
5.682771595541476
],
[
1.6742318750760268,
3.721746450755054,
-0.047976419499940304
],
[
-0.9433901140468272,
4.8105846688518215,
1.1604977349333827
],
[
2.8850885792588556,
3.202519931077938,
2.6078568499233024
],
[
0.18066477789589003,
2.1499773868297836,
1.9037577977021896
],
[
3.062246726595253,
5.329715196444119,
4.493226789011097
],
[
2.7017774578084492,
1.0495081277891687,
0.6947945311326332
],
[
-1.6414900544288424,
5.012946649436518,
3.1725334358674813
],
[
2.3725843813535334,
3.5198057687648387,
4.446903605386608
],
[
3.4158949340604794,
2.899590242965011,
0.7724494607205123
],
[
4.682543814640637,
0.30026857420601294,
1.3068849318585802
],
[
1.137221139819729,
3.8311454300865906,
1.9396584805059398
],
[
-0.40565871324499486,
4.701287014498705,
-0.8266685348166983
],
[
0.719775621335799,
1.8051471536935606,
0.002023939086435295
],
[
2.162549435872561,
1.3947969897750796,
2.5961531869165326
],
[
3.4774445192102434,
0.7389843991883743,
5.44552950647698
],
[
-0.5953530548359504,
2.461125063981898,
3.6593874349334516
]
] |
[
[
5.215990603582947,
0,
-0.5188381524618524
],
[
-2.1510043468230378,
5.332893601030333,
-1.48497342434743
],
[
0,
0,
6.50676274
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.150375
| 1.2723
| 0.02164
| 2
| 2
|
[
"Li",
"Mn",
"O"
] |
mp-972205
|
mp-972205
|
V2MoOs
|
# generated using pymatgen
data_V2MoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30518004
_cell_length_b 4.30518004
_cell_length_c 4.30518004
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2MoOs
_chemical_formula_sum 'V2 Mo1 Os1'
_cell_volume 56.42336149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V2MoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08844400
_cell_length_b 6.08844400
_cell_length_c 6.08844400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2MoOs
_chemical_formula_sum 'V8 Mo4 Os4'
_cell_volume 225.69344609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.75000000 0.75000000 0.25000000 1.0
V V3 1 0.75000000 0.75000000 0.75000000 1.0
V V4 1 0.25000000 0.25000000 0.25000000 1.0
V V5 1 0.25000000 0.25000000 0.75000000 1.0
V V6 1 0.25000000 0.75000000 0.75000000 1.0
V V7 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo9 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo10 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.7283952825057054,
2.636373587203719,
6.4577700600000005
],
[
1.2427984275019022,
0.8787911957345739,
2.1525900200000003
],
[
2.4855968550038035,
1.7575823914691469,
4.305180040000001
],
[
0,
0,
0
]
] |
[
[
3.7283952825057054,
0,
2.1525900200000003
],
[
1.242798427501902,
3.5151647829382906,
2.1525900200000003
],
[
0,
0,
4.30518004
]
] |
[
23,
23,
42,
76
] |
[
1,
1,
1
] | -0.309016
| 0
| 0
| 225
| 225
|
[
"V",
"Mo",
"Os"
] |
mp-1114590
|
mp-1114590
|
Rb2NaInBr6
|
# generated using pymatgen
data_Rb2NaInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95349465
_cell_length_b 7.95349465
_cell_length_c 7.95349465
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaInBr6
_chemical_formula_sum 'Rb2 Na1 In1 Br6'
_cell_volume 355.76152799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75937800 0.24062200 0.24062200 1
Br Br5 1 0.24062200 0.24062200 0.75937800 1
Br Br6 1 0.24062200 0.75937800 0.75937800 1
Br Br7 1 0.24062200 0.75937800 0.24062200 1
Br Br8 1 0.75937800 0.24062200 0.75937800 1
Br Br9 1 0.75937800 0.75937800 0.24062200 1
|
# generated using pymatgen
data_Rb2NaInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24794000
_cell_length_b 11.24794000
_cell_length_c 11.24794000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaInBr6
_chemical_formula_sum 'Rb8 Na4 In4 Br24'
_cell_volume 1423.04611283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24062200 0.00000000 1.0
Br Br17 1 0.74062200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75937800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74062200 1.0
Br Br20 1 0.00000000 0.50000000 0.25937800 1.0
Br Br21 1 0.75937800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74062200 0.50000000 1.0
Br Br23 1 0.74062200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25937800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24062200 1.0
Br Br26 1 0.00000000 0.00000000 0.75937800 1.0
Br Br27 1 0.75937800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24062200 0.50000000 1.0
Br Br29 1 0.24062200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75937800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24062200 1.0
Br Br32 1 0.50000000 0.50000000 0.75937800 1.0
Br Br33 1 0.25937800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74062200 0.00000000 1.0
Br Br35 1 0.24062200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25937800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74062200 1.0
Br Br38 1 0.50000000 0.00000000 0.25937800 1.0
Br Br39 1 0.25937800 0.50000000 0.00000000 1.0
|
[
[
2.295976138587874,
1.6235002970379906,
3.9767473249999994
],
[
6.887928415763621,
4.870500891113972,
11.930241974999998
],
[
4.591952277175746,
3.247000594075981,
7.953494649999998
],
[
0,
0,
0
],
[
3.4009008794264557,
4.931401634256461,
5.890533114672299
],
[
2.2098494816771654,
1.5625995538955022,
7.9534946500000006
],
[
5.783003674925039,
1.5625995538955029,
10.0164561853277
],
[
3.400900879426456,
4.931401634256462,
10.0164561853277
],
[
5.783003674925039,
1.5625995538955022,
5.8905331146723
],
[
6.97405507267433,
4.931401634256462,
7.953494649999999
]
] |
[
[
6.887928415763623,
0,
3.9767473249999994
],
[
2.295976138587873,
6.494001188151962,
3.976747324999999
],
[
0,
0,
7.95349465
]
] |
[
37,
37,
11,
49,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.679984
| 0.0116
| 0.02698
| 225
| 225
|
[
"Br",
"In",
"Na",
"Rb"
] |
mp-1247277
|
mp-1247277
|
Mn3FeN3
|
# generated using pymatgen
data_Mn3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62719411
_cell_length_b 6.62067515
_cell_length_c 3.94745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.15930029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3FeN3
_chemical_formula_sum 'Mn6 Fe2 N6'
_cell_volume 149.75479723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82896700 0.65614400 0.25000000 1
Mn Mn1 1 0.82696100 0.17127500 0.25000000 1
Mn Mn2 1 0.34446400 0.17304500 0.25000000 1
Mn Mn3 1 0.17103300 0.34385600 0.75000000 1
Mn Mn4 1 0.17303900 0.82872500 0.75000000 1
Mn Mn5 1 0.65553600 0.82695500 0.75000000 1
Fe Fe6 1 0.66702200 0.33386000 0.75000000 1
Fe Fe7 1 0.33297800 0.66614000 0.25000000 1
N N8 1 0.82705700 0.65294300 0.75000000 1
N N9 1 0.82522400 0.17313100 0.75000000 1
N N10 1 0.34754400 0.17530000 0.75000000 1
N N11 1 0.17294300 0.34705700 0.25000000 1
N N12 1 0.17477600 0.82686900 0.25000000 1
N N13 1 0.65245600 0.82470000 0.25000000 1
|
# generated using pymatgen
data_Mn3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62393463
_cell_length_b 6.62393463
_cell_length_c 3.94745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3FeN3
_chemical_formula_sum 'Mn6 Fe2 N6'
_cell_volume 149.99618913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82816400 0.65632800 0.25000000 1.0
Mn Mn1 1 0.82816400 0.17183600 0.25000000 1.0
Mn Mn2 1 0.34367200 0.17183600 0.25000000 1.0
Mn Mn3 1 0.17183600 0.34367200 0.75000000 1.0
Mn Mn4 1 0.17183600 0.82816400 0.75000000 1.0
Mn Mn5 1 0.65632800 0.82816400 0.75000000 1.0
Fe Fe6 1 0.66666667 0.33333333 0.75000000 1.0
Fe Fe7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.82656350 0.65312700 0.75000000 1.0
N N9 1 0.82656350 0.17343650 0.75000000 1.0
N N10 1 0.34687300 0.17343650 0.75000000 1.0
N N11 1 0.17343650 0.34687300 0.25000000 1.0
N N12 1 0.17343650 0.82656350 0.25000000 1.0
N N13 1 0.65312700 0.82656350 0.25000000 1.0
|
[
[
2.9605935000000003,
0.9800333613224462,
4.9135777192520536
],
[
2.9605935000000003,
0.9915279087069444,
1.7100966398703599
],
[
2.960593500000001,
3.75627597918455,
3.3283089417574154
],
[
0.9868645000000018,
4.750050080600728,
-1.584036381437402
],
[
0.9868645000000018,
4.73855553321623,
1.619444697944293
],
[
0.9868645000000008,
1.9738074627386248,
0.0012323960572353612
],
[
0.9868645000000008,
1.9079917243246953,
3.319042621161848
],
[
2.960593500000001,
3.8220917175984797,
0.010498716652804253
],
[
0.9868645000000004,
0.9909778206965199,
4.89874436205213
],
[
0.9868645000000004,
1.0014810636455656,
1.7281680262525438
],
[
0.9868645000000015,
3.7386273221834267,
3.3329835769001965
],
[
2.9605935000000017,
4.7391056212266545,
-1.569203024237478
],
[
2.9605935000000017,
4.72860237827761,
1.6013733115621076
],
[
2.9605935000000008,
1.991456119739748,
-0.003442239085545551
]
] |
[
[
3.947458,
0,
2.4171209022343066e-16
],
[
2.1938018107986664e-15,
5.730083441923174,
-3.291133812185349
],
[
0,
0,
6.620675150000001
]
] |
[
25,
25,
25,
25,
25,
25,
26,
26,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.334614
| 0
| 0.075251
| 194
| 194
|
[
"Fe",
"Mn",
"N"
] |
mp-1103986
|
mp-1103986
|
BaLuFe4O7
|
# generated using pymatgen
data_BaLuFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39561983
_cell_length_b 6.39561983
_cell_length_c 6.39561983
_cell_angle_alpha 119.79919264
_cell_angle_beta 119.79919264
_cell_angle_gamma 90.34816186
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLuFe4O7
_chemical_formula_sum 'Ba1 Lu1 Fe4 O7'
_cell_volume 185.54122305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.64420600 0.85917300 0.26479200 1
Fe Fe3 1 0.59438200 0.37941400 0.73520800 1
Fe Fe4 1 0.62058600 0.35579400 0.21496700 1
Fe Fe5 1 0.14082700 0.40561800 0.78503300 1
O O6 1 0.69768600 0.18319000 0.92185400 1
O O7 1 0.26133600 0.77583200 0.07814600 1
O O8 1 0.22416800 0.30231400 0.48550400 1
O O9 1 0.81681000 0.73866400 0.51449600 1
O O10 1 0.24588000 0.24588000 0.00000000 1
O O11 1 0.75412000 0.75412000 0.00000000 1
O O12 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_BaLuFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41502200
_cell_length_b 6.41502200
_cell_length_c 9.01725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLuFe4O7
_chemical_formula_sum 'Ba2 Lu2 Fe8 O14'
_cell_volume 371.08244600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.23987950 0.02491250 0.61929350 1.0
Fe Fe5 1 0.26012050 0.47508750 0.11929350 1.0
Fe Fe6 1 0.97508750 0.23987950 0.38070650 1.0
Fe Fe7 1 0.52491250 0.26012050 0.88070650 1.0
Fe Fe8 1 0.73987950 0.52491250 0.11929350 1.0
Fe Fe9 1 0.76012050 0.97508750 0.61929350 1.0
Fe Fe10 1 0.47508750 0.73987950 0.88070650 1.0
Fe Fe11 1 0.02491250 0.76012050 0.38070650 1.0
O O12 1 0.20367900 0.71817500 0.97951100 1.0
O O13 1 0.29632100 0.78182500 0.47951100 1.0
O O14 1 0.28182500 0.20367900 0.02048900 1.0
O O15 1 0.21817500 0.29632100 0.52048900 1.0
O O16 1 0.00000000 0.00000000 0.24588000 1.0
O O17 1 0.00000000 0.00000000 0.75412000 1.0
O O18 1 0.00000000 0.50000000 0.25000000 1.0
O O19 1 0.70367900 0.21817500 0.47951100 1.0
O O20 1 0.79632100 0.28182500 0.97951100 1.0
O O21 1 0.78182500 0.70367900 0.52048900 1.0
O O22 1 0.71817500 0.79632100 0.02048900 1.0
O O23 1 0.50000000 0.50000000 0.74588000 1.0
O O24 1 0.50000000 0.50000000 0.25412000 1.0
O O25 1 0.50000000 0.00000000 0.75000000 1.0
|
[
[
1.8537356721866607,
1.3068004687887593,
3.1978099147198638
],
[
0,
0,
0
],
[
1.8901023256025518,
3.106949477756526,
0.06671899045155456
],
[
-0.9042818068925478,
3.3673948111861263,
4.628305215570899
],
[
3.8379487551964258,
0.7361311584724581,
0.09358006711812089
],
[
-1.0937656702133984,
3.2439230756930884,
1.5681587927687795
],
[
-0.529302379210308,
1.3660560292455168,
4.703392619431663
],
[
2.54530392341435,
3.6469455674694173,
-1.7855014770070052
],
[
-0.15447476947001884,
4.269630763645386,
3.057207347297755
],
[
1.8684731440162379,
1.1717713899497544,
0.38165814170391393
],
[
4.643889001084802,
1.2852643970631203,
-1.6153789960230844
],
[
2.77105368766184,
3.941937478091917,
1.6153789949025386
],
[
0.011264287188469835,
3.920401406366278,
-0.019431599006700172
]
] |
[
[
5.549942729371512,
0,
-3.1783783168337094
],
[
-3.6849427699963817,
5.227201875155037,
-0.03886319745312701
],
[
0,
0,
6.39561983
]
] |
[
56,
71,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.199338
| 0
| 0.073455
| 82
| 82
|
[
"Ba",
"Fe",
"Lu",
"O"
] |
mp-11256
|
mp-11256
|
ScAu
|
# generated using pymatgen
data_ScAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41358200
_cell_length_b 3.41358200
_cell_length_c 3.41358200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAu
_chemical_formula_sum 'Sc1 Au1'
_cell_volume 39.77690787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ScAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41358200
_cell_length_b 3.41358200
_cell_length_c 3.41358200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAu
_chemical_formula_sum 'Sc1 Au1'
_cell_volume 39.77690787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.706791,
1.706791,
1.7067910000000002
],
[
0,
0,
0
]
] |
[
[
3.413582,
0,
2.0902161349635102e-16
],
[
-2.0902161349635102e-16,
3.413582,
2.0902161349635102e-16
],
[
0,
0,
3.413582
]
] |
[
21,
79
] |
[
1,
1,
1
] | -0.8081
| 0
| 0
| 221
| 221
|
[
"Sc",
"Au"
] |
mp-752806
|
mp-752806
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88648358
_cell_length_b 5.88648358
_cell_length_c 7.50540006
_cell_angle_alpha 73.67955308
_cell_angle_beta 73.67955308
_cell_angle_gamma 73.85887820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 233.87080029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32804400 0.32804400 0.15464200 1
Mn Mn1 1 0.65977500 0.65977500 0.34632100 1
Mn Mn2 1 0.34173300 0.34173300 0.68072200 1
Mn Mn3 1 0.66043500 0.66043500 0.82514200 1
Mn Mn4 1 0.00247100 0.00247100 0.50253600 1
Mn Mn5 1 0.01161800 0.01161800 0.00189300 1
O O6 1 0.24197300 0.24197300 0.95462100 1
O O7 1 0.55270500 0.55270500 0.63532800 1
F F8 1 0.97151600 0.36469800 0.32618700 1
F F9 1 0.63958000 0.02409800 0.66412900 1
F F10 1 0.12069600 0.12069600 0.69397600 1
F F11 1 0.41808300 0.41808300 0.37533500 1
F F12 1 0.76802400 0.76802400 0.03581000 1
F F13 1 0.89665400 0.89665400 0.29857200 1
F F14 1 0.02409800 0.63958000 0.66412900 1
F F15 1 0.36469800 0.97151600 0.32618700 1
F F16 1 0.69562900 0.30226800 0.00723400 1
F F17 1 0.30226800 0.69562900 0.00723400 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41102800
_cell_length_b 7.07356400
_cell_length_c 7.50540006
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.58127366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn12 O4 F20'
_cell_volume 467.74160087
_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 0.17195600 0.50000000 0.15464200 1.0
Mn Mn1 1 0.84022500 0.50000000 0.34632100 1.0
Mn Mn2 1 0.15826700 0.50000000 0.68072200 1.0
Mn Mn3 1 0.83956500 0.50000000 0.82514200 1.0
Mn Mn4 1 0.49752900 0.50000000 0.50253600 1.0
Mn Mn5 1 0.48838200 0.50000000 0.00189300 1.0
Mn Mn6 1 0.67195600 0.00000000 0.15464200 1.0
Mn Mn7 1 0.34022500 0.00000000 0.34632100 1.0
Mn Mn8 1 0.65826700 0.00000000 0.68072200 1.0
Mn Mn9 1 0.33956500 0.00000000 0.82514200 1.0
Mn Mn10 1 0.99752900 0.00000000 0.50253600 1.0
Mn Mn11 1 0.98838200 0.00000000 0.00189300 1.0
O O12 1 0.25802700 0.50000000 0.95462100 1.0
O O13 1 0.94729500 0.50000000 0.63532800 1.0
O O14 1 0.75802700 0.00000000 0.95462100 1.0
O O15 1 0.44729500 0.00000000 0.63532800 1.0
F F16 1 0.83189300 0.19659100 0.32618700 1.0
F F17 1 0.16816100 0.19225900 0.66412900 1.0
F F18 1 0.37930400 0.50000000 0.69397600 1.0
F F19 1 0.08191700 0.50000000 0.37533500 1.0
F F20 1 0.73197600 0.50000000 0.03581000 1.0
F F21 1 0.60334600 0.50000000 0.29857200 1.0
F F22 1 0.16816100 0.80774100 0.66412900 1.0
F F23 1 0.83189300 0.80340900 0.32618700 1.0
F F24 1 0.00105150 0.30331950 0.00723400 1.0
F F25 1 0.00105150 0.69668050 0.00723400 1.0
F F26 1 0.33189300 0.69659100 0.32618700 1.0
F F27 1 0.66816100 0.69225900 0.66412900 1.0
F F28 1 0.87930400 0.00000000 0.69397600 1.0
F F29 1 0.58191700 0.00000000 0.37533500 1.0
F F30 1 0.23197600 0.00000000 0.03581000 1.0
F F31 1 0.10334600 0.00000000 0.29857200 1.0
F F32 1 0.66816100 0.30774100 0.66412900 1.0
F F33 1 0.33189300 0.30340900 0.32618700 1.0
F F34 1 0.50105150 0.80331950 0.00723400 1.0
F F35 1 0.50105150 0.19668050 0.00723400 1.0
|
[
[
4.6164149862003185,
3.7063742129126402,
8.567790240899976
],
[
2.3373848714499212,
1.8766127046833474,
6.031692936377069
],
[
4.522369982143362,
3.630868440807679,
4.574061891134026
],
[
2.3328505955585057,
1.8729722773629243,
2.435766288171926
],
[
6.8531389328608086,
5.50216943108259,
7.033803732098069
],
[
6.790297991074777,
5.451716417900906,
10.761068602312257
],
[
5.20773265324585,
4.181124546088627,
2.8483775487819862
],
[
3.072968083107334,
2.467189300437468,
4.216800772365067
],
[
3.6237780850675883,
0.15711201787111517,
6.155241803633209
],
[
5.953162005824422,
1.988004264889329,
4.73133143559443
],
[
6.040919588523481,
4.850064097814345,
5.205844730488597
],
[
3.9978367028863957,
3.2097371894223503,
6.613523860024458
],
[
1.5937017942228433,
1.2795329819431964,
8.004080723152848
],
[
0.7099989034458483,
0.5700357603885824,
5.606398589646543
],
[
3.227523793824932,
5.382879246751084,
4.73133143559443
],
[
0.9365080616889909,
3.5041981174538606,
6.155241803633208
],
[
4.313273400251833,
1.6788492484008373,
9.108740804375232
],
[
2.5712894385594836,
3.84854944717208,
9.108740804375232
]
] |
[
[
5.649288138746808,
0,
1.6541561180929218
],
[
1.2208268482468616,
5.515798970338296,
1.6541561180929218
],
[
0,
0,
7.50540006
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.725213
| 0
| 0.049362
| 8
| 8
|
[
"F",
"Mn",
"O"
] |
mp-10497
|
mp-10497
|
SrC2
|
# generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17901144
_cell_length_b 4.17901144
_cell_length_c 7.89897176
_cell_angle_alpha 74.51461479
_cell_angle_beta 74.51461479
_cell_angle_gamma 64.01643718
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrC2
_chemical_formula_sum 'Sr2 C4'
_cell_volume 117.69771110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17960000 0.82040000 0.25000000 1
Sr Sr1 1 0.82040000 0.17960000 0.75000000 1
C C2 1 0.42211400 0.12354300 0.44056300 1
C C3 1 0.87645700 0.57788600 0.05943700 1
C C4 1 0.12354300 0.42211400 0.94056300 1
C C5 1 0.57788600 0.87645700 0.55943700 1
|
# generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08737000
_cell_length_b 4.43009400
_cell_length_c 7.89897176
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.35236807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrC2
_chemical_formula_sum 'Sr4 C8'
_cell_volume 235.39542244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.82040000 0.75000000 1.0
Sr Sr1 1 0.50000000 0.67960000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.32040000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.17960000 0.25000000 1.0
C C4 1 0.27282850 0.85071450 0.55943700 1.0
C C5 1 0.72717150 0.85071450 0.94056300 1.0
C C6 1 0.77282850 0.64928550 0.05943700 1.0
C C7 1 0.22717150 0.64928550 0.44056300 1.0
C C8 1 0.77282850 0.35071450 0.55943700 1.0
C C9 1 0.22717150 0.35071450 0.94056300 1.0
C C10 1 0.27282850 0.14928550 0.05943700 1.0
C C11 1 0.72717150 0.14928550 0.44056300 1.0
|
[
[
-1.3055749766925788,
3.0353468511531223,
1.7741084585447113
],
[
3.400711968029916,
0.6644908513738432,
4.870641427006971
],
[
1.1551815600143214,
2.1380844105624983,
2.771723428371095
],
[
2.3306918609395892,
0.4570890492832887,
-0.2482115202314383
],
[
-0.23555486960225216,
3.242748653243676,
6.892961405783121
],
[
0.9399554313230163,
1.561753291964467,
3.873026457180586
]
] |
[
[
4.032567152514307,
0,
-1.0966032902164407
],
[
-1.9374301611769698,
3.699837702526965,
-0.14731585512987702
],
[
0,
0,
7.888669030898
]
] |
[
38,
38,
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.01901
| 2.4194
| 0.052878
| 15
| 15
|
[
"Sr",
"C"
] |
mp-865483
|
mp-865483
|
Li2GdIn
|
# generated using pymatgen
data_Li2GdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87010603
_cell_length_b 4.87010603
_cell_length_c 4.87010603
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GdIn
_chemical_formula_sum 'Li2 Gd1 In1'
_cell_volume 81.67708927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2GdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88737000
_cell_length_b 6.88737000
_cell_length_c 6.88737000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GdIn
_chemical_formula_sum 'Li8 Gd4 In4'
_cell_volume 326.70835678
_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
Gd Gd8 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4058785137012597,
0.9941062305626243,
2.4350530150000003
],
[
4.217635541103781,
2.9823186916878752,
7.305159044999999
],
[
2.8117570274025208,
1.9882124611252494,
4.87010603
],
[
0,
0,
0
]
] |
[
[
4.217635541103779,
0,
2.4350530149999994
],
[
1.4058785137012608,
3.9764249222505006,
2.4350530149999994
],
[
0,
0,
4.87010603
]
] |
[
3,
3,
64,
49
] |
[
1,
1,
1
] | -0.291541
| 0
| 0
| 225
| 225
|
[
"Gd",
"In",
"Li"
] |
mp-17174
|
mp-17174
|
K3(Cu4S3)2
|
# generated using pymatgen
data_K3(Cu4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87928576
_cell_length_b 8.87928576
_cell_length_c 9.87058633
_cell_angle_alpha 73.88714559
_cell_angle_beta 73.88714559
_cell_angle_gamma 25.08151136
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(Cu4S3)2
_chemical_formula_sum 'K3 Cu8 S6'
_cell_volume 316.27636846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69310500 0.69310500 0.70507200 1
K K1 1 0.30689500 0.30689500 0.29492800 1
K K2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.51377000 0.51377000 0.35985200 1
Cu Cu4 1 0.48623000 0.48623000 0.64014800 1
Cu Cu5 1 0.69613900 0.69613900 0.08715600 1
Cu Cu6 1 0.90993900 0.90993900 0.53566800 1
Cu Cu7 1 0.09006100 0.09006100 0.46433200 1
Cu Cu8 1 0.90726900 0.90726900 0.79706000 1
Cu Cu9 1 0.09273100 0.09273100 0.20294000 1
Cu Cu10 1 0.30386100 0.30386100 0.91284400 1
S S11 1 0.34705800 0.34705800 0.65319100 1
S S12 1 0.83895900 0.83895900 0.02371400 1
S S13 1 0.16104100 0.16104100 0.97628600 1
S S14 1 0.65294200 0.65294200 0.34680900 1
S S15 1 0.04436200 0.04436200 0.70349100 1
S S16 1 0.95563800 0.95563800 0.29650900 1
|
# generated using pymatgen
data_K3(Cu4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.33488401
_cell_length_b 3.85599000
_cell_length_c 9.87058633
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.51781184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(Cu4S3)2
_chemical_formula_sum 'K6 Cu16 S12'
_cell_volume 632.55273774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69310500 0.00000000 0.29492800 1.0
K K1 1 0.80689500 0.50000000 0.70507200 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.19310500 0.50000000 0.29492800 1.0
K K4 1 0.30689500 0.00000000 0.70507200 1.0
K K5 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.51377000 0.00000000 0.64014800 1.0
Cu Cu7 1 0.98623000 0.50000000 0.35985200 1.0
Cu Cu8 1 0.69613900 0.00000000 0.91284400 1.0
Cu Cu9 1 0.90993900 0.00000000 0.46433200 1.0
Cu Cu10 1 0.59006100 0.50000000 0.53566800 1.0
Cu Cu11 1 0.90726900 0.00000000 0.20294000 1.0
Cu Cu12 1 0.59273100 0.50000000 0.79706000 1.0
Cu Cu13 1 0.80386100 0.50000000 0.08715600 1.0
Cu Cu14 1 0.01377000 0.50000000 0.64014800 1.0
Cu Cu15 1 0.48623000 0.00000000 0.35985200 1.0
Cu Cu16 1 0.19613900 0.50000000 0.91284400 1.0
Cu Cu17 1 0.40993900 0.50000000 0.46433200 1.0
Cu Cu18 1 0.09006100 0.00000000 0.53566800 1.0
Cu Cu19 1 0.40726900 0.50000000 0.20294000 1.0
Cu Cu20 1 0.09273100 0.00000000 0.79706000 1.0
Cu Cu21 1 0.30386100 0.00000000 0.08715600 1.0
S S22 1 0.84705800 0.50000000 0.34680900 1.0
S S23 1 0.83895900 0.00000000 0.97628600 1.0
S S24 1 0.66104100 0.50000000 0.02371400 1.0
S S25 1 0.65294200 0.00000000 0.65319100 1.0
S S26 1 0.54436200 0.50000000 0.29650900 1.0
S S27 1 0.95563800 0.00000000 0.70349100 1.0
S S28 1 0.34705800 0.00000000 0.34680900 1.0
S S29 1 0.33895900 0.50000000 0.97628600 1.0
S S30 1 0.16104100 0.00000000 0.02371400 1.0
S S31 1 0.15294200 0.50000000 0.65319100 1.0
S S32 1 0.04436200 0.00000000 0.29650900 1.0
S S33 1 0.45563800 0.50000000 0.70349100 1.0
|
[
[
5.624940117116091e-16,
5.100440694361562,
5.446929796879327
],
[
1.927995001003647,
3.2093080704628294,
1.959386590654303
],
[
1.9279950010036473,
0,
9.87058633
],
[
3.1343611678080373e-16,
8.080898283841128,
1.1555462837723132
],
[
1.9279950010036475,
0.2288504809832638,
6.250770103761317
],
[
6.154832388213336e-16,
5.050017138856609,
-0.6373102357980678
],
[
4.6082412091200555e-17,
1.4967685670176982,
4.843488007641513
],
[
1.9279950010036475,
6.812980197806692,
2.562828379892118
],
[
8.937644869020142e-16,
1.5411426254218614,
7.410421108120102
],
[
1.9279950010036475,
6.76860613940253,
-0.004104720586471984
],
[
1.9279950010036475,
3.259731625967783,
8.043626623331697
],
[
1.927995001003648,
2.5418191911795445,
5.693597408397647
],
[
5.395557673388862e-16,
2.6764205016721694,
-0.5596259073798331
],
[
1.9279950010036473,
5.6333282631522215,
7.965942294913464
],
[
9.141346347712511e-16,
5.767929573644847,
1.7127189791359827
],
[
1.9279950010036473,
7.572474615414111,
4.698238591787047
],
[
4.606628581630839e-16,
0.7372741494102795,
2.7080777957465845
]
] |
[
[
3.8559900020072946,
0,
2.361112906751215e-16
],
[
-1.927995001003647,
8.309748764824391,
-2.4642699424663705
],
[
0,
0,
9.87058633
]
] |
[
19,
19,
19,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.670518
| 0
| 0
| 12
| 12
|
[
"Cu",
"K",
"S"
] |
mp-1018806
|
mp-1018806
|
MoSeS
|
# generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25635884
_cell_length_b 3.25635884
_cell_length_c 19.49090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00883453
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSeS
_chemical_formula_sum 'Mo2 Se2 S2'
_cell_volume 178.97337888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44403700 0.55596300 0.00000000 1
Mo Mo1 1 0.66710100 0.33289900 0.50000000 1
Se Se2 1 0.33375100 0.66624900 0.58704500 1
Se Se3 1 0.33375100 0.66624900 0.41295500 1
S S4 1 0.77738200 0.22261800 0.07913500 1
S S5 1 0.77738200 0.22261800 0.92086500 1
|
# generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25592400
_cell_length_b 5.64042999
_cell_length_c 19.49090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSeS
_chemical_formula_sum 'Mo4 Se4 S4'
_cell_volume 357.94675691
_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
Mo Mo0 1 0.50000000 0.05596300 0.00000000 1.0
Mo Mo1 1 0.00000000 0.33289900 0.50000000 1.0
Mo Mo2 1 0.00000000 0.55596300 0.00000000 1.0
Mo Mo3 1 0.50000000 0.83289900 0.50000000 1.0
Se Se4 1 0.50000000 0.16624900 0.41295500 1.0
Se Se5 1 0.50000000 0.16624900 0.58704500 1.0
Se Se6 1 0.00000000 0.66624900 0.41295500 1.0
Se Se7 1 0.00000000 0.66624900 0.58704500 1.0
S S8 1 0.00000000 0.22261800 0.92086500 1.0
S S9 1 0.00000000 0.22261800 0.07913500 1.0
S S10 1 0.50000000 0.72261800 0.92086500 1.0
S S11 1 0.50000000 0.72261800 0.07913500 1.0
|
[
[
1.627961998055703,
0.31565538372304586,
5.350977800027727e-16
],
[
-1.1063537145705691e-16,
1.8776935043871545,
9.7454515
],
[
1.627961998055703,
0.9377158459798919,
8.048865848364999
],
[
1.627961998055703,
0.9377158459798919,
11.442037151635
],
[
-2.7836573034650035e-16,
1.2556612442802764,
17.948490391095
],
[
-2.7836573034650035e-16,
1.2556612442802764,
1.5424126089050016
]
] |
[
[
3.255923996111406,
0,
9.22328202387731e-16
],
[
-1.6279619980557032,
2.8202149967214605,
1.9939447151405939e-16
],
[
0,
0,
19.490903
]
] |
[
42,
42,
34,
34,
16,
16
] |
[
1,
1,
1
] | -1.080902
| 0.839
| 0.013738
| 38
| 38
|
[
"Mo",
"S",
"Se"
] |
mp-756080
|
mp-756080
|
LiMn2Fe3O8
|
# generated using pymatgen
data_LiMn2Fe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00373992
_cell_length_b 6.00373992
_cell_length_c 6.00373992
_cell_angle_alpha 119.67495970
_cell_angle_beta 119.35738804
_cell_angle_gamma 90.84029119
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2Fe3O8
_chemical_formula_sum 'Li1 Mn2 Fe3 O8'
_cell_volume 154.12049998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36768200 0.86768200 0.50000000 1
Mn Mn1 1 0.25574200 0.50213500 0.75360700 1
Mn Mn2 1 0.74852800 0.50213500 0.24639300 1
Fe Fe3 1 0.74857000 0.99601800 0.24744800 1
Fe Fe4 1 0.74857000 0.50112100 0.75255200 1
Fe Fe5 1 0.12921600 0.12921600 0.00000000 1
O O6 1 0.50864200 0.28334200 0.77470000 1
O O7 1 0.50864200 0.73394200 0.22530000 1
O O8 1 0.50269400 0.73102900 0.77166400 1
O O9 1 0.95936500 0.73102900 0.22833600 1
O O10 1 0.54128100 0.26928700 0.27199400 1
O O11 1 0.99729300 0.26928700 0.72800600 1
O O12 1 0.99188800 0.26694700 0.27505900 1
O O13 1 0.99188800 0.71683000 0.72494100 1
|
# generated using pymatgen
data_LiMn2Fe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03321200
_cell_length_b 6.06196000
_cell_length_c 8.42808199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2Fe3O8
_chemical_formula_sum 'Li2 Mn4 Fe6 O16'
_cell_volume 308.24099941
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86768200 1.0
Li Li1 1 0.50000000 0.00000000 0.36768200 1.0
Mn Mn2 1 0.50000000 0.25360700 0.00213500 1.0
Mn Mn3 1 0.00000000 0.24639300 0.50213500 1.0
Mn Mn4 1 0.00000000 0.75360700 0.50213500 1.0
Mn Mn5 1 0.50000000 0.74639300 0.00213500 1.0
Fe Fe6 1 0.24744800 0.00000000 0.74857000 1.0
Fe Fe7 1 0.25255200 0.50000000 0.24857000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.12921600 1.0
Fe Fe9 1 0.74744800 0.50000000 0.24857000 1.0
Fe Fe10 1 0.75255200 0.00000000 0.74857000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.62921600 1.0
O O12 1 0.27470000 0.50000000 0.00864200 1.0
O O13 1 0.22530000 0.00000000 0.50864200 1.0
O O14 1 0.50000000 0.27166450 0.23102950 1.0
O O15 1 0.00000000 0.22833550 0.73102950 1.0
O O16 1 0.50000000 0.77199400 0.76928700 1.0
O O17 1 0.50000000 0.22800600 0.76928700 1.0
O O18 1 0.27505900 0.00000000 0.99188800 1.0
O O19 1 0.72494100 0.00000000 0.99188800 1.0
O O20 1 0.77470000 0.00000000 0.50864200 1.0
O O21 1 0.72530000 0.50000000 0.00864200 1.0
O O22 1 0.00000000 0.77166450 0.73102950 1.0
O O23 1 0.50000000 0.72833550 0.23102950 1.0
O O24 1 0.00000000 0.27199400 0.26928700 1.0
O O25 1 0.00000000 0.72800600 0.26928700 1.0
O O26 1 0.77505900 0.50000000 0.49188800 1.0
O O27 1 0.22494100 0.50000000 0.49188800 1.0
|
[
[
1.3441378096061216,
1.8094444249837758,
3.6908010725948928
],
[
-1.2880483028140042,
3.6836718048320445,
2.216422256362974
],
[
3.0518689174736378,
1.258562932463925,
0.7522053482302418
],
[
1.3521033335973731,
3.6838784961192146,
0.7058674444612831
],
[
-1.282686018376355,
3.6838735748980924,
5.178427925904642
],
[
-0.44422354974701167,
0.6359005086425324,
0.76440220472951
],
[
-0.5733875296472543,
2.503139754495998,
3.6919476486710727
],
[
2.292468133190558,
2.5031397544959986,
-0.6463332135588045
],
[
-2.107062949826172,
4.72124730276315,
3.6257560686782973
],
[
2.2970830259179413,
2.4738634100346752,
2.0510108706565178
],
[
0.36899398069188144,
4.907899377520099,
-0.6349501564265692
],
[
-0.44202344283409384,
2.66376349073287,
0.7606163482928479
],
[
0.3715874162955418,
4.8813001773497415,
2.0615616854926246
],
[
-1.9751522379754194,
4.8813050985708655,
0.6977828354732607
]
] |
[
[
5.216337209388084,
0,
-2.972325544735853
],
[
-3.4378370306077555,
4.921221123100332,
-0.0880467803771204
],
[
0,
0,
6.00373992
]
] |
[
3,
25,
25,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.825772
| 0
| 0.070779
| 44
| 44
|
[
"Fe",
"Li",
"Mn",
"O"
] |
mp-8658
|
mp-8658
|
CsNaSe
|
# generated using pymatgen
data_CsNaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03830000
_cell_length_b 5.03830000
_cell_length_c 8.22974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNaSe
_chemical_formula_sum 'Cs2 Na2 Se2'
_cell_volume 208.90766408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.65342000 1
Cs Cs1 1 0.00000000 0.50000000 0.34658000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.00000000 0.50000000 0.80433000 1
Se Se5 1 0.50000000 0.00000000 0.19567000 1
|
# generated using pymatgen
data_CsNaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03830000
_cell_length_b 5.03830000
_cell_length_c 8.22974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNaSe
_chemical_formula_sum 'Cs2 Na2 Se2'
_cell_volume 208.90766408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.65342000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.34658000 1.0
Na Na2 1 0.50000000 0.50000000 0.00000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.80433000 1.0
Se Se5 1 0.50000000 0.00000000 0.19567000 1.0
|
[
[
2.51915,
0,
5.37747932448
],
[
-1.5425344920360272e-16,
2.51915,
2.8522646755200003
],
[
2.51915,
2.51915,
3.0850689840720545e-16
],
[
0,
0,
0
],
[
-1.5425344920360272e-16,
2.51915,
6.6194299915200006
],
[
2.51915,
0,
1.6103140084800003
]
] |
[
[
5.0383,
0,
3.0850689840720545e-16
],
[
-3.0850689840720545e-16,
5.0383,
3.0850689840720545e-16
],
[
0,
0,
8.229744
]
] |
[
55,
55,
11,
11,
34,
34
] |
[
1,
1,
1
] | -1.244441
| 2.0455
| 0
| 129
| 129
|
[
"Cs",
"Na",
"Se"
] |
mp-1247752
|
mp-1247752
|
Cr3SnS8
|
# generated using pymatgen
data_Cr3SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25928432
_cell_length_b 6.73292211
_cell_length_c 6.73887915
_cell_angle_alpha 60.18599911
_cell_angle_beta 62.47707527
_cell_angle_gamma 62.40412923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3SnS8
_chemical_formula_sum 'Cr3 Sn1 S8'
_cell_volume 241.48491398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50060000 0.50013400 0.50020800 1
Cr Cr1 1 0.50004200 0.50063300 0.99868800 1
Cr Cr2 1 0.50026700 0.99884500 0.50045600 1
Sn Sn3 1 0.00017100 0.49993700 0.50005200 1
S S4 1 0.72204000 0.76063800 0.76026300 1
S S5 1 0.27813700 0.23979100 0.74253200 1
S S6 1 0.27835800 0.74246000 0.23993800 1
S S7 1 0.71698100 0.26104400 0.26070900 1
S S8 1 0.72191500 0.25731500 0.76017400 1
S S9 1 0.28112200 0.73967200 0.73979100 1
S S10 1 0.27818600 0.23933600 0.23979000 1
S S11 1 0.72217400 0.76020000 0.25738700 1
|
# generated using pymatgen
data_Cr3SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74387649
_cell_length_b 6.74387649
_cell_length_c 18.40259187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3SnS8
_chemical_formula_sum 'Cr9 Sn3 S24'
_cell_volume 724.81778525
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.16666667 0.33333333 0.83333333 1.0
Cr Cr4 1 0.66666667 0.83333333 0.83333333 1.0
Cr Cr5 1 0.16666667 0.83333333 0.83333333 1.0
Cr Cr6 1 0.83333333 0.66666667 0.16666667 1.0
Cr Cr7 1 0.33333333 0.16666667 0.16666667 1.0
Cr Cr8 1 0.83333333 0.16666667 0.16666667 1.0
Sn Sn9 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn10 1 1.00000000 1.00000000 0.00000000 1.0
Sn Sn11 1 0.66666667 0.33333333 0.33333333 1.0
S S12 1 0.83441233 0.66882467 0.42588367 1.0
S S13 1 0.66882467 0.83441233 0.57411633 1.0
S S14 1 0.16558767 0.83441233 0.57411633 1.0
S S15 1 0.33333333 0.66666667 0.42757000 1.0
S S16 1 0.83441233 0.16558767 0.42588367 1.0
S S17 1 0.66666667 0.33333333 0.57243000 1.0
S S18 1 0.16558767 0.33117533 0.57411633 1.0
S S19 1 0.33117533 0.16558767 0.42588367 1.0
S S20 1 0.50107900 0.00215800 0.75921700 1.0
S S21 1 0.33549133 0.16774567 0.90744967 1.0
S S22 1 0.83225433 0.16774567 0.90744967 1.0
S S23 1 0.00000000 0.00000000 0.76090333 1.0
S S24 1 0.50107900 0.49892100 0.75921700 1.0
S S25 1 0.33333333 0.66666667 0.90576333 1.0
S S26 1 0.83225433 0.66450867 0.90744967 1.0
S S27 1 0.99784200 0.49892100 0.75921700 1.0
S S28 1 0.16774567 0.33549133 0.09255033 1.0
S S29 1 0.00215800 0.50107900 0.24078300 1.0
S S30 1 0.49892100 0.50107900 0.24078300 1.0
S S31 1 0.66666667 0.33333333 0.09423667 1.0
S S32 1 0.16774567 0.83225433 0.09255033 1.0
S S33 1 0.00000000 0.00000000 0.23909667 1.0
S S34 1 0.49892100 0.99784200 0.24078300 1.0
S S35 1 0.66450867 0.83225433 0.09255033 1.0
|
[
[
4.061159423545058,
2.788645958769062,
6.751546189161614
],
[
5.137294415926927,
5.567658364662615,
8.30134822532554
],
[
7.03748414726564,
2.7900285520058254,
8.305333911936874
],
[
4.059648085440741,
2.787776263023357,
3.117689578404584
],
[
6.1754394497753875,
4.238445491778708,
9.981356367330575
],
[
3.0293915554737825,
4.1395956503228835,
5.079250007702415
],
[
4.946785273643413,
1.3376478066227069,
5.083524094077008
],
[
2.1189101572500904,
1.4534455651743345,
6.83080399359463
],
[
3.171937390633368,
4.237949319205837,
8.410354632886694
],
[
6.006262730130042,
4.124314650073016,
6.6514652321187775
],
[
1.944343621710414,
1.3368227106588328,
3.512618106072186
],
[
5.090204471215122,
1.4349255057689856,
8.414977242297327
]
] |
[
[
5.966964463442731,
0,
3.1189060953062437
],
[
2.152859647557798,
5.574972728882909,
3.114059506244843
],
[
0,
0,
7.25928432
]
] |
[
24,
24,
24,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.789252
| 0
| 0.040634
| 166
| 166
|
[
"Cr",
"S",
"Sn"
] |
mp-1209854
|
mp-1209854
|
Nd2Sn5
|
# generated using pymatgen
data_Nd2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.89697628
_cell_length_b 17.89697628
_cell_length_c 4.68411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 165.05458964
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Sn5
_chemical_formula_sum 'Nd4 Sn10'
_cell_volume 386.93319651
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93236500 0.06763500 0.50000000 1
Nd Nd1 1 0.06763500 0.93236500 0.50000000 1
Nd Nd2 1 0.79785300 0.20214700 0.50000000 1
Nd Nd3 1 0.20214700 0.79785300 0.50000000 1
Sn Sn4 1 0.63726600 0.36273400 0.50000000 1
Sn Sn5 1 0.36273400 0.63726600 0.50000000 1
Sn Sn6 1 0.72122500 0.27877500 0.00000000 1
Sn Sn7 1 0.27877500 0.72122500 0.00000000 1
Sn Sn8 1 0.50000000 0.50000000 0.50000000 1
Sn Sn9 1 0.57076900 0.42923100 0.00000000 1
Sn Sn10 1 0.42923100 0.57076900 0.00000000 1
Sn Sn11 1 0.86206200 0.13793800 0.00000000 1
Sn Sn12 1 0.13793800 0.86206200 0.00000000 1
Sn Sn13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65514200
_cell_length_b 35.48995200
_cell_length_c 4.68411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Sn5
_chemical_formula_sum 'Nd8 Sn20'
_cell_volume 773.86639278
_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 0.56763500 0.50000000 1.0
Nd Nd1 1 0.00000000 0.93236500 0.50000000 1.0
Nd Nd2 1 0.50000000 0.70214700 0.50000000 1.0
Nd Nd3 1 0.00000000 0.79785300 0.50000000 1.0
Nd Nd4 1 0.00000000 0.06763500 0.50000000 1.0
Nd Nd5 1 0.50000000 0.43236500 0.50000000 1.0
Nd Nd6 1 0.00000000 0.20214700 0.50000000 1.0
Nd Nd7 1 0.50000000 0.29785300 0.50000000 1.0
Sn Sn8 1 0.50000000 0.86273400 0.50000000 1.0
Sn Sn9 1 0.00000000 0.63726600 0.50000000 1.0
Sn Sn10 1 0.50000000 0.77877500 0.00000000 1.0
Sn Sn11 1 0.00000000 0.72122500 0.00000000 1.0
Sn Sn12 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn13 1 0.50000000 0.92923100 0.00000000 1.0
Sn Sn14 1 0.00000000 0.57076900 0.00000000 1.0
Sn Sn15 1 0.50000000 0.63793800 0.00000000 1.0
Sn Sn16 1 0.00000000 0.86206200 0.00000000 1.0
Sn Sn17 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn18 1 0.00000000 0.36273400 0.50000000 1.0
Sn Sn19 1 0.50000000 0.13726600 0.50000000 1.0
Sn Sn20 1 0.00000000 0.27877500 0.00000000 1.0
Sn Sn21 1 0.50000000 0.22122500 0.00000000 1.0
Sn Sn22 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn23 1 0.00000000 0.42923100 0.00000000 1.0
Sn Sn24 1 0.50000000 0.07076900 0.00000000 1.0
Sn Sn25 1 0.00000000 0.13793800 0.00000000 1.0
Sn Sn26 1 0.50000000 0.36206200 0.00000000 1.0
Sn Sn27 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.303429068347853,
2.3420579999999998,
14.911580602620987
],
[
0.3121764813540922,
2.3420579999999998,
2.3799764520934086
],
[
3.682574734646346,
2.3420579999999998,
10.178300606701887
],
[
0.9330308150555995,
2.3420579999999998,
7.1132564480125104
],
[
2.94136848623636,
2.3420579999999998,
4.527479604080105
],
[
1.6742370634655859,
2.3420579999999998,
12.764077450634293
],
[
3.3288901125837866,
4.684116,
7.4818736743293925
],
[
1.2867154371181608,
4.684116,
9.809683380385007
],
[
2.307802774850973,
2.3420579999999998,
-0.3027096126428016
],
[
2.6344445639978304,
4.684116,
2.187547702921602
],
[
1.9811609857041168,
4.684116,
15.104009351792795
],
[
3.9789381513871596,
4.684116,
12.437721143590565
],
[
0.6366673983147886,
4.684116,
4.853835911123835
],
[
0,
0,
0
]
] |
[
[
4.615605549701944,
0,
-0.6054192252856035
],
[
1.7933459899742908e-15,
4.684116,
2.868193833117452e-16
],
[
0,
0,
17.89697628
]
] |
[
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.536461
| 0
| 0.030725
| 65
| 65
|
[
"Nd",
"Sn"
] |
mp-1211323
|
mp-1211323
|
La2Si3Rh
|
# generated using pymatgen
data_La2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34744078
_cell_length_b 8.34744078
_cell_length_c 4.31663200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000620
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Si3Rh
_chemical_formula_sum 'La4 Si6 Rh2'
_cell_volume 260.48476280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.00000000 0.50000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.50000000 1
La La3 1 0.50000000 0.00000000 0.50000000 1
Si Si4 1 0.16589200 0.33178500 0.00000000 1
Si Si5 1 0.66821500 0.83410800 0.00000000 1
Si Si6 1 0.33178500 0.16589200 0.00000000 1
Si Si7 1 0.16589200 0.83410800 0.00000000 1
Si Si8 1 0.83410800 0.66821500 0.00000000 1
Si Si9 1 0.83410800 0.16589200 0.00000000 1
Rh Rh10 1 0.33333300 0.66666700 0.00000000 1
Rh Rh11 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_La2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34744078
_cell_length_b 8.34744078
_cell_length_c 4.31663200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Si3Rh
_chemical_formula_sum 'La4 Si6 Rh2'
_cell_volume 260.48477893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.50000000 1.0
Si Si4 1 0.16589250 0.33178500 0.00000000 1.0
Si Si5 1 0.66821500 0.83410750 0.00000000 1.0
Si Si6 1 0.33178500 0.16589250 0.00000000 1.0
Si Si7 1 0.16589250 0.83410750 0.00000000 1.0
Si Si8 1 0.83410750 0.66821500 0.00000000 1.0
Si Si9 1 0.83410750 0.16589250 0.00000000 1.0
Rh Rh10 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh11 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.158316,
0,
1.3215873904742594e-16
],
[
2.158316000000003,
7.229095320426137,
7.822634229270875e-7
],
[
2.1583160000000015,
3.6145476602130686,
6.2605809761317115
],
[
2.1583160000000015,
3.6145476602130695,
2.086860586131711
],
[
2.3085680572006947e-15,
6.029846239530004,
-2.0965509212534004
],
[
4.316632000000001,
2.398505390887586,
0.000004433263659313119
],
[
4.316632000000002,
4.830589929538552,
4.1737167389997625
],
[
4.316632000000003,
6.029846239530004,
2.0965605736785387
],
[
4.316632000000001,
1.1992490808961347,
6.270272093516823
],
[
4.316632000000001,
1.1992490808961338,
2.077160598584883
],
[
4.316632000000002,
4.819396880284092,
5.215089483155699e-7
],
[
4.316632000000001,
2.409698440142046,
4.173720650754474
]
] |
[
[
4.316632,
0,
2.643174780948519e-16
],
[
2.7677088065342796e-15,
7.229095320426137,
-4.173719607736577
],
[
0,
0,
8.34744078
]
] |
[
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
45,
45
] |
[
1,
1,
1
] | -0.924803
| 0
| 0.001869
| 191
| 191
|
[
"La",
"Rh",
"Si"
] |
mp-22048
|
mp-22048
|
Pt2PbO4
|
# generated using pymatgen
data_Pt2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74331633
_cell_length_b 6.22796698
_cell_length_c 6.77100812
_cell_angle_alpha 115.82980958
_cell_angle_beta 96.63218414
_cell_angle_gamma 109.58396279
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt2PbO4
_chemical_formula_sum 'Pt4 Pb2 O8'
_cell_volume 195.37399001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pb Pb4 1 0.85720000 0.24808800 0.14410400 1
Pb Pb5 1 0.14280000 0.75191200 0.85589600 1
O O6 1 0.51849800 0.86203100 0.72331700 1
O O7 1 0.48150200 0.13796900 0.27668300 1
O O8 1 0.83456100 0.83184000 0.15858000 1
O O9 1 0.16543900 0.16816000 0.84142000 1
O O10 1 0.87021600 0.65522400 0.49513500 1
O O11 1 0.12978400 0.34477600 0.50486500 1
O O12 1 0.36777000 0.60370900 0.27508500 1
O O13 1 0.63223000 0.39629100 0.72491500 1
|
# generated using pymatgen
data_Pt2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74331633
_cell_length_b 6.22796698
_cell_length_c 6.92008433
_cell_angle_alpha 61.72715360
_cell_angle_beta 65.50140807
_cell_angle_gamma 70.41603721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt2PbO4
_chemical_formula_sum 'Pt4 Pb2 O8'
_cell_volume 195.37399002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb4 1 0.85720000 0.89601600 0.85589600 1.0
Pb Pb5 1 0.14280000 0.10398400 0.14410400 1.0
O O6 1 0.51849800 0.86128600 0.27668300 1.0
O O7 1 0.48150200 0.13871400 0.72331700 1.0
O O8 1 0.83456100 0.32674000 0.84142000 1.0
O O9 1 0.16543900 0.67326000 0.15858000 1.0
O O10 1 0.87021600 0.83991100 0.50486500 1.0
O O11 1 0.12978400 0.16008900 0.49513500 1.0
O O12 1 0.36777000 0.67137600 0.72491500 1.0
O O13 1 0.63223000 0.32862400 0.27508500 1.0
|
[
[
1.6438847813649744,
2.5289295152339624,
1.697080623475257
],
[
0,
0,
3.38550406
],
[
1.6438847813649744,
2.5289295152339624,
-1.6884234365247432
],
[
2.852441162033731,
0,
3.053841530089213
],
[
4.290568457455928,
1.2547941311507265,
-0.2660650867546594
],
[
-1.002798894725979,
3.8030648993171985,
3.660226333705173
],
[
0.8743439444957932,
4.360031277893295,
2.214512641288003
],
[
2.4134256182341556,
0.6978277525746291,
1.1796486056625108
],
[
2.7504212178650684,
4.207329455904438,
-1.7370547426956595
],
[
0.5373483448648807,
0.8505295745634862,
5.131215989646173
],
[
3.3807295845860796,
3.3140306253793157,
0.9973624086880636
],
[
-0.09296002185613104,
1.7438284050886093,
2.39679883826245
],
[
0.6388518442879815,
3.0534750174247605,
-0.01952582890239008
],
[
2.6489177184419668,
2.0043840130431643,
3.413687075852904
]
] |
[
[
5.704882324067462,
0,
-0.6633250598215739
],
[
-2.4171127613375134,
5.057859030467925,
-2.7135218132279126
],
[
0,
0,
6.77100812
]
] |
[
78,
78,
78,
78,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.119775
| 0
| 0
| 2
| 2
|
[
"O",
"Pb",
"Pt"
] |
mp-1216258
|
mp-1216258
|
Y2Fe17C
|
# generated using pymatgen
data_Y2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45338657
_cell_length_b 6.45338657
_cell_length_c 6.43247969
_cell_angle_alpha 83.07215197
_cell_angle_beta 83.07215197
_cell_angle_gamma 83.46690205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Fe17C
_chemical_formula_sum 'Y2 Fe17 C1'
_cell_volume 262.64908536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66043200 0.66043200 0.64940100 1
Y Y1 1 0.33956800 0.33956800 0.35059900 1
Fe Fe2 1 0.34355300 0.34355300 0.84944300 1
Fe Fe3 1 0.34152000 0.85007400 0.34312100 1
Fe Fe4 1 0.85007400 0.34152000 0.34312100 1
Fe Fe5 1 0.65644700 0.65644700 0.15055700 1
Fe Fe6 1 0.65848000 0.14992600 0.65687900 1
Fe Fe7 1 0.14992600 0.65848000 0.65687900 1
Fe Fe8 1 0.90339200 0.90339200 0.90246500 1
Fe Fe9 1 0.09660800 0.09660800 0.09753500 1
Fe Fe10 1 0.00000000 0.00000000 0.50000000 1
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1
Fe Fe12 1 0.50000000 0.00000000 0.00000000 1
Fe Fe13 1 0.28594200 0.71405800 0.00000000 1
Fe Fe14 1 0.70897300 0.00001300 0.29066400 1
Fe Fe15 1 0.99998700 0.29102700 0.70933600 1
Fe Fe16 1 0.29102700 0.99998700 0.70933600 1
Fe Fe17 1 0.00001300 0.70897300 0.29066400 1
Fe Fe18 1 0.71405800 0.28594200 0.00000000 1
C C19 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Y2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63167524
_cell_length_b 8.59160200
_cell_length_c 6.43247969
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.30175407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Fe17C
_chemical_formula_sum 'Y4 Fe34 C2'
_cell_volume 525.29817082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83956800 0.50000000 0.64940100 1.0
Y Y1 1 0.16043200 0.50000000 0.35059900 1.0
Y Y2 1 0.33956800 0.00000000 0.64940100 1.0
Y Y3 1 0.66043200 0.00000000 0.35059900 1.0
Fe Fe4 1 0.15644700 0.50000000 0.84944300 1.0
Fe Fe5 1 0.90420300 0.75427700 0.34312100 1.0
Fe Fe6 1 0.90420300 0.24572300 0.34312100 1.0
Fe Fe7 1 0.84355300 0.50000000 0.15055700 1.0
Fe Fe8 1 0.09579700 0.24572300 0.65687900 1.0
Fe Fe9 1 0.09579700 0.75427700 0.65687900 1.0
Fe Fe10 1 0.59660800 0.50000000 0.90246500 1.0
Fe Fe11 1 0.40339200 0.50000000 0.09753500 1.0
Fe Fe12 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe13 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe14 1 0.75000000 0.75000000 0.00000000 1.0
Fe Fe15 1 0.00000000 0.71405800 0.00000000 1.0
Fe Fe16 1 0.14550700 0.14552000 0.29066400 1.0
Fe Fe17 1 0.85449300 0.14552000 0.70933600 1.0
Fe Fe18 1 0.85449300 0.85448000 0.70933600 1.0
Fe Fe19 1 0.14550700 0.85448000 0.29066400 1.0
Fe Fe20 1 0.00000000 0.28594200 0.00000000 1.0
Fe Fe21 1 0.65644700 0.00000000 0.84944300 1.0
Fe Fe22 1 0.40420300 0.25427700 0.34312100 1.0
Fe Fe23 1 0.40420300 0.74572300 0.34312100 1.0
Fe Fe24 1 0.34355300 0.00000000 0.15055700 1.0
Fe Fe25 1 0.59579700 0.74572300 0.65687900 1.0
Fe Fe26 1 0.59579700 0.25427700 0.65687900 1.0
Fe Fe27 1 0.09660800 0.00000000 0.90246500 1.0
Fe Fe28 1 0.90339200 0.00000000 0.09753500 1.0
Fe Fe29 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe30 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe31 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe32 1 0.50000000 0.21405800 0.00000000 1.0
Fe Fe33 1 0.64550700 0.64552000 0.29066400 1.0
Fe Fe34 1 0.35449300 0.64552000 0.70933600 1.0
Fe Fe35 1 0.35449300 0.35448000 0.70933600 1.0
Fe Fe36 1 0.64550700 0.35448000 0.29066400 1.0
Fe Fe37 1 0.50000000 0.78594200 0.00000000 1.0
C C38 1 0.00000000 0.50000000 0.00000000 1.0
C C39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.4747252248171088,
2.164307844296141,
2.71271394355625
],
[
4.605702282855124,
4.209401822975631,
5.250802038306907
],
[
1.4175571702722247,
4.184002589951553,
4.835115492863021
],
[
4.2986962029062745,
0.9555847955753884,
4.869169095714969
],
[
4.6520966956024905,
4.1969603417051164,
1.960678263764935
],
[
5.662870337400008,
2.18970707732022,
3.128400489000137
],
[
2.781731304765959,
5.418124871696384,
3.094346886148189
],
[
2.428330812069743,
2.176749325566656,
6.002837718098223
],
[
0.6899453131440892,
0.6157513435357915,
0.7700585941095661
],
[
6.390482194528144,
5.757958323735981,
7.193457387753592
],
[
3.1927575420117913,
0,
0.3879407409546579
],
[
6.732971295847908,
3.186854833635886,
7.596392016886237
],
[
4.0440944541015315e-17,
0,
3.226693285
],
[
6.584219732266525,
1.8225112896790259,
5.593926110897238
],
[
5.224379117428095,
6.3736268090460975,
3.1627087848897704
],
[
2.3487135021140855,
4.518788063934671,
0.7461666667262639
],
[
1.8560483902441383,
0.0000828582256747928,
4.8008071969733885
],
[
4.731714005558148,
1.854921603337103,
7.217349315136893
],
[
0.4962077754057084,
4.551198377592748,
2.369589870965921
],
[
6.732971295847908,
3.186854833635886,
4.369698731886237
]
] |
[
[
6.385515084023583,
0,
0.7758814819093158
],
[
0.6949124236486507,
6.373709667271772,
0.7342479299538425
],
[
0,
0,
6.45338657
]
] |
[
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] |
[
1,
1,
1
] | -0.034068
| 0
| 0.024218
| 12
| 12
|
[
"C",
"Fe",
"Y"
] |
mp-9595
|
mp-9595
|
NbInO4
|
# generated using pymatgen
data_NbInO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89693400
_cell_length_b 4.92079300
_cell_length_c 5.22350546
_cell_angle_alpha 89.09648139
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInO4
_chemical_formula_sum 'Nb2 In2 O8'
_cell_volume 151.55470213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.17818300 0.00000000 0.75000000 1
Nb Nb1 1 0.82181700 0.00000000 0.25000000 1
In In2 1 0.68088300 0.50000000 0.75000000 1
In In3 1 0.31911700 0.50000000 0.25000000 1
O O4 1 0.61916100 0.73973100 0.40175500 1
O O5 1 0.61916100 0.26026900 0.09824500 1
O O6 1 0.38083900 0.26026900 0.59824500 1
O O7 1 0.38083900 0.73973100 0.90175500 1
O O8 1 0.10303300 0.78561400 0.43730500 1
O O9 1 0.10303300 0.21438600 0.06269500 1
O O10 1 0.89696700 0.21438600 0.56269500 1
O O11 1 0.89696700 0.78561400 0.93730500 1
|
# generated using pymatgen
data_NbInO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92079300
_cell_length_b 5.89693400
_cell_length_c 5.22350546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.90351861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbInO4
_chemical_formula_sum 'Nb2 In2 O8'
_cell_volume 151.55470214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.82181700 0.75000000 1.0
Nb Nb1 1 0.00000000 0.17818300 0.25000000 1.0
In In2 1 0.50000000 0.31911700 0.75000000 1.0
In In3 1 0.50000000 0.68088300 0.25000000 1.0
O O4 1 0.26026900 0.38083900 0.40175500 1.0
O O5 1 0.73973100 0.38083900 0.09824500 1.0
O O6 1 0.73973100 0.61916100 0.59824500 1.0
O O7 1 0.26026900 0.61916100 0.90175500 1.0
O O8 1 0.21438600 0.89696700 0.43730500 1.0
O O9 1 0.78561400 0.89696700 0.06269500 1.0
O O10 1 0.78561400 0.10303300 0.56269500 1.0
O O11 1 0.21438600 0.10303300 0.93730500 1.0
|
[
[
-0.06177600031998011,
3.917142000460921,
4.846200609078
],
[
-0.020592000106660038,
1.3057140001536405,
1.0507333909219994
],
[
2.39862049968002,
3.917142000460921,
1.8818118872780003
],
[
2.4398044998933397,
1.3057140001536403,
4.0151221127220005
],
[
1.247638117305595,
2.098308512526903,
2.2457824476260004
],
[
3.631970882481085,
0.5131194877803776,
2.245782447626
],
[
3.5907868822677647,
3.124547488087659,
3.651151552374
],
[
1.206454117092275,
4.709736512834184,
3.651151552374
],
[
1.0189291896714279,
2.283981043348751,
5.289355199178
],
[
3.8606798101152515,
0.32744695695853,
5.289355199178
],
[
3.8194958099019316,
2.938874957265811,
0.607578800822
],
[
0.9777451894581077,
4.8954090436560325,
0.6075788008219999
]
] |
[
[
4.920793,
0,
3.0131166983583504e-16
],
[
-0.08236800042664015,
5.222856000614562,
3.1984746209588616e-16
],
[
0,
0,
5.896934
]
] |
[
41,
41,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.624674
| 3.0647
| 0
| 13
| 13
|
[
"Nb",
"In",
"O"
] |
mp-1097885
|
mp-1097885
|
LiCoO2
|
# generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81394161
_cell_length_b 5.84753541
_cell_length_c 5.82480419
_cell_angle_alpha 120.45493023
_cell_angle_beta 91.03751537
_cell_angle_gamma 59.37026190
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoO2
_chemical_formula_sum 'Li4 Co4 O8'
_cell_volume 138.97763487
_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 0.50001400 0.00000100 0.99998700 1
Li Li1 1 0.50001400 0.49999300 0.49997700 1
Li Li2 1 0.00002000 0.99999200 0.99998200 1
Li Li3 1 0.50001000 0.50000100 0.99998300 1
Co Co4 1 0.00001100 0.49999700 0.99998600 1
Co Co5 1 0.00001000 0.49999800 0.49998600 1
Co Co6 1 0.50001100 0.99999700 0.49998600 1
Co Co7 1 0.00001100 0.99999800 0.49998600 1
O O8 1 0.74293800 0.99550400 0.26808900 1
O O9 1 0.74870500 0.52352600 0.25997700 1
O O10 1 0.22692800 0.51258700 0.24624100 1
O O11 1 0.75076900 0.98571900 0.72972400 1
O O12 1 0.24925300 0.01427500 0.27024800 1
O O13 1 0.77309400 0.48740800 0.75373100 1
O O14 1 0.25131800 0.47646700 0.73999300 1
O O15 1 0.25708600 0.00449000 0.73188300 1
|
# generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00582849
_cell_length_b 5.84753541
_cell_length_c 5.82922520
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.41086660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoO2
_chemical_formula_sum 'Li8 Co8 O16'
_cell_volume 277.97382551
_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
Li Li0 1 0.25000000 0.25000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.75000000 0.25000000 0.50000000 1.0
Li Li4 1 0.75000000 0.75000000 0.50000000 1.0
Li Li5 1 0.00000000 0.00000000 0.00000000 1.0
Li Li6 1 0.00000000 0.00000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.50000000 1.0
Co Co8 1 0.50000000 0.00000000 0.50000000 1.0
Co Co9 1 0.75000000 0.75000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.00000000 1.0
Co Co11 1 0.75000000 0.25000000 0.00000000 1.0
Co Co12 1 0.00000000 0.50000000 0.50000000 1.0
Co Co13 1 0.25000000 0.25000000 0.00000000 1.0
Co Co14 1 0.50000000 0.00000000 0.00000000 1.0
Co Co15 1 0.25000000 0.75000000 0.00000000 1.0
O O16 1 0.99448500 0.26707300 0.23189600 1.0
O O17 1 0.99448500 0.73292700 0.23189600 1.0
O O18 1 0.76341400 0.50000000 0.25374400 1.0
O O19 1 0.75975200 0.50000000 0.77026100 1.0
O O20 1 0.74024800 0.00000000 0.22973900 1.0
O O21 1 0.73658600 0.00000000 0.74625600 1.0
O O22 1 0.50551500 0.76707300 0.76810400 1.0
O O23 1 0.50551500 0.23292700 0.76810400 1.0
O O24 1 0.49448500 0.76707300 0.23189600 1.0
O O25 1 0.49448500 0.23292700 0.23189600 1.0
O O26 1 0.26341400 0.00000000 0.25374400 1.0
O O27 1 0.25975200 0.00000000 0.77026100 1.0
O O28 1 0.24024800 0.50000000 0.22973900 1.0
O O29 1 0.23658600 0.50000000 0.74625600 1.0
O O30 1 0.00551500 0.26707300 0.76810400 1.0
O O31 1 0.00551500 0.73292700 0.76810400 1.0
|
[
[
3.368576523665318,
4.750683778728133,
-2.801586415367134
],
[
4.200107340221509,
2.375263502062683,
-1.3646738619963426
],
[
3.3686049656031978,
4.750660025000442,
0.10537579187967984
],
[
0.8527261260106929,
4.75066477574598,
1.522753186855665
],
[
0.8527563585821203,
4.750679027982595,
-1.3842111986768055
],
[
4.200112499480404,
2.375306258772528,
1.542306251752897
],
[
1.684280608001015,
2.375306258772528,
2.9596493803978716
],
[
1.6842755763271684,
2.375306258772528,
0.05267559614818732
],
[
0.9257138063905254,
1.2736226206495145,
1.5362135477954828
],
[
3.273226876203895,
1.2350845728418507,
2.907969279830988
],
[
3.281996918635812,
1.1698283321261118,
0.1587499557810748
],
[
2.530024097255339,
3.466733037278093,
1.5685252350512804
],
[
0.8385371187466916,
1.283879480266964,
-1.463168084255539
],
[
0.08655926569237217,
3.580784185418945,
-0.05339578423501589
],
[
0.09533263422128682,
3.5155184432121294,
-2.802615174667444
],
[
2.4428474096115056,
3.4769898968955424,
-1.4308680248829588
]
] |
[
[
5.031673846306472,
0,
-2.8346919266738007
],
[
-1.6630484988377898,
4.750745538420133,
-2.873779548149353
],
[
0,
0,
5.81394161
]
] |
[
3,
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.708498
| 2.0128
| 0.043427
| 12
| 12
|
[
"Co",
"Li",
"O"
] |
mp-1029448
|
mp-1029448
|
Li5OsN4
|
# generated using pymatgen
data_Li5OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97183000
_cell_length_b 6.63032700
_cell_length_c 6.72486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5OsN4
_chemical_formula_sum 'Li10 Os2 N8'
_cell_volume 221.68409256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75630300 0.23958600 0.30030100 1
Li Li1 1 0.75630300 0.23958600 0.69969900 1
Li Li2 1 0.75630300 0.76041400 0.30030100 1
Li Li3 1 0.75630300 0.76041400 0.69969900 1
Li Li4 1 0.24369700 0.26041400 0.19969900 1
Li Li5 1 0.24369700 0.26041400 0.80030100 1
Li Li6 1 0.24369700 0.73958600 0.19969900 1
Li Li7 1 0.24369700 0.73958600 0.80030100 1
Li Li8 1 0.31063900 0.50000000 0.50000000 1
Li Li9 1 0.68936100 0.00000000 0.00000000 1
Os Os10 1 0.27836500 0.00000000 0.50000000 1
Os Os11 1 0.72163500 0.50000000 0.00000000 1
N N12 1 0.07290900 0.76838100 0.50000000 1
N N13 1 0.07290900 0.23161900 0.50000000 1
N N14 1 0.92709100 0.73161900 0.00000000 1
N N15 1 0.92709100 0.26838100 0.00000000 1
N N16 1 0.51749900 0.50000000 0.22980100 1
N N17 1 0.51749900 0.50000000 0.77019900 1
N N18 1 0.48250100 0.00000000 0.27019900 1
N N19 1 0.48250100 0.00000000 0.72980100 1
|
# generated using pymatgen
data_Li5OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97183000
_cell_length_b 6.63032700
_cell_length_c 6.72486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5OsN4
_chemical_formula_sum 'Li10 Os2 N8'
_cell_volume 221.68409256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75630300 0.23958600 0.30030100 1.0
Li Li1 1 0.75630300 0.23958600 0.69969900 1.0
Li Li2 1 0.75630300 0.76041400 0.30030100 1.0
Li Li3 1 0.75630300 0.76041400 0.69969900 1.0
Li Li4 1 0.24369700 0.26041400 0.19969900 1.0
Li Li5 1 0.24369700 0.26041400 0.80030100 1.0
Li Li6 1 0.24369700 0.73958600 0.19969900 1.0
Li Li7 1 0.24369700 0.73958600 0.80030100 1.0
Li Li8 1 0.31063900 0.50000000 0.50000000 1.0
Li Li9 1 0.68936100 0.00000000 0.00000000 1.0
Os Os10 1 0.27836500 0.00000000 0.50000000 1.0
Os Os11 1 0.72163500 0.50000000 0.00000000 1.0
N N12 1 0.07290900 0.76838100 0.50000000 1.0
N N13 1 0.07290900 0.23161900 0.50000000 1.0
N N14 1 0.92709100 0.73161900 0.00000000 1.0
N N15 1 0.92709100 0.26838100 0.00000000 1.0
N N16 1 0.51749900 0.50000000 0.22980100 1.0
N N17 1 0.51749900 0.50000000 0.77019900 1.0
N N18 1 0.48250100 0.00000000 0.27019900 1.0
N N19 1 0.48250100 0.00000000 0.72980100 1.0
|
[
[
3.7602099444899997,
1.588533524622,
2.019482483161
],
[
3.7602099444899997,
1.588533524622,
4.705378516839
],
[
3.7602099444899992,
5.041793475378,
2.0194824831610005
],
[
3.7602099444899992,
5.041793475378,
4.705378516839
],
[
1.2116200555099998,
1.726629975378,
1.342948016839
],
[
1.2116200555099998,
1.726629975378,
5.381912983161
],
[
1.2116200555099996,
4.903697024622,
1.3429480168390002
],
[
1.2116200555099996,
4.903697024622,
5.381912983161
],
[
1.5444442993699996,
3.3151635,
3.3624305000000003
],
[
3.42738570063,
0,
2.098668463859969e-16
],
[
1.3839834579499999,
0,
3.3624305
],
[
3.58784654205,
3.3151635,
4.2268745762392846e-16
],
[
0.36249115346999966,
5.094617290587,
3.3624305000000003
],
[
0.3624911534699999,
1.5357097094130001,
3.3624305
],
[
4.60933884653,
4.850873209413001,
5.792709206782899e-16
],
[
4.60933884653,
1.779453790587,
3.912007226730756e-16
],
[
2.5729170531700003,
3.3151635,
1.5453797826610003
],
[
2.5729170531700003,
3.3151635,
5.179481217339
],
[
2.39891294683,
0,
1.8170507173390003
],
[
2.39891294683,
0,
4.907810282661
]
] |
[
[
4.97183,
0,
3.0443678477023924e-16
],
[
-4.059904368925137e-16,
6.630327,
4.059904368925137e-16
],
[
0,
0,
6.724861
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.536757
| 0
| 0
| 59
| 59
|
[
"Li",
"Os",
"N"
] |
mp-1114525
|
mp-1114525
|
Rb2InSbCl6
|
# generated using pymatgen
data_Rb2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96070148
_cell_length_b 7.96070148
_cell_length_c 7.96070148
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InSbCl6
_chemical_formula_sum 'Rb2 In1 Sb1 Cl6'
_cell_volume 356.72949404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76272800 0.23727200 0.23727200 1
Cl Cl5 1 0.23727200 0.23727200 0.76272800 1
Cl Cl6 1 0.23727200 0.76272800 0.76272800 1
Cl Cl7 1 0.23727200 0.76272800 0.23727200 1
Cl Cl8 1 0.76272800 0.23727200 0.76272800 1
Cl Cl9 1 0.76272800 0.76272800 0.23727200 1
|
# generated using pymatgen
data_Rb2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.25813200
_cell_length_b 11.25813200
_cell_length_c 11.25813200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InSbCl6
_chemical_formula_sum 'Rb8 In4 Sb4 Cl24'
_cell_volume 1426.91797578
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 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 0.23727200 0.00000000 1.0
Cl Cl17 1 0.73727200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76272800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73727200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26272800 1.0
Cl Cl21 1 0.76272800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73727200 0.50000000 1.0
Cl Cl23 1 0.73727200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26272800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23727200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76272800 1.0
Cl Cl27 1 0.76272800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23727200 0.50000000 1.0
Cl Cl29 1 0.23727200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76272800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23727200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76272800 1.0
Cl Cl33 1 0.26272800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73727200 0.00000000 1.0
Cl Cl35 1 0.23727200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26272800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73727200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26272800 1.0
Cl Cl39 1 0.26272800 0.50000000 0.00000000 1.0
|
[
[
2.298056571208126,
1.6249713850515728,
3.9803507400000004
],
[
6.894169713624378,
4.874914155154716,
11.941052219999998
],
[
4.596113142416252,
3.2499427701031443,
7.960701479999998
],
[
0,
0,
0
],
[
3.3885855287355136,
4.957644698310462,
5.869202301562558
],
[
2.1810579150547778,
1.5422408418958276,
7.960701479999999
],
[
5.803640756096988,
1.5422408418958267,
10.052200658437437
],
[
3.3885855287355136,
4.957644698310462,
10.052200658437437
],
[
5.803640756096988,
1.5422408418958267,
5.869202301562558
],
[
7.011168369777725,
4.957644698310462,
7.960701479999998
]
] |
[
[
6.894169713624379,
0,
3.980350739999999
],
[
2.2980565712081247,
6.4998855402062885,
3.9803507399999987
],
[
0,
0,
7.960701479999999
]
] |
[
37,
37,
49,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.671079
| 1.2945
| 0.026839
| 225
| 225
|
[
"Cl",
"In",
"Rb",
"Sb"
] |
mp-1185920
|
mp-1185920
|
MgIn2
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57492934
_cell_length_b 6.57492934
_cell_length_c 7.66146876
_cell_angle_alpha 74.91303769
_cell_angle_beta 74.91303769
_cell_angle_gamma 28.64991245
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 152.96025191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36028700 0.36028700 0.02748100 1
Mg Mg1 1 0.63971300 0.63971300 0.97251900 1
In In2 1 0.02721500 0.02721500 0.70680300 1
In In3 1 0.30491700 0.30491700 0.64709500 1
In In4 1 0.69508300 0.69508300 0.35290500 1
In In5 1 0.97278500 0.97278500 0.29319700 1
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74100399
_cell_length_b 3.25355200
_cell_length_c 7.66146876
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.58319215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg4 In8'
_cell_volume 305.92050328
_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 0.86028700 0.50000000 0.97251900 1.0
Mg Mg1 1 0.63971300 0.00000000 0.02748100 1.0
Mg Mg2 1 0.36028700 0.00000000 0.97251900 1.0
Mg Mg3 1 0.13971300 0.50000000 0.02748100 1.0
In In4 1 0.52721500 0.50000000 0.29319700 1.0
In In5 1 0.80491700 0.50000000 0.35290500 1.0
In In6 1 0.69508300 0.00000000 0.64709500 1.0
In In7 1 0.97278500 0.00000000 0.70680300 1.0
In In8 1 0.02721500 0.00000000 0.29319700 1.0
In In9 1 0.30491700 0.00000000 0.35290500 1.0
In In10 1 0.19508300 0.50000000 0.64709500 1.0
In In11 1 0.47278500 0.50000000 0.70680300 1.0
|
[
[
1.6267759986230983,
1.7146505231183777,
-0.2676520415416128
],
[
-1.1171589297988787e-17,
4.421680824424004,
6.21776658062025
],
[
1.626775998623098,
5.802330832295649,
3.7969438932976662
],
[
1.6267759986230983,
2.3941878565452215,
4.289985896292195
],
[
1.0985081996173724e-17,
3.7421434909971603,
1.6601286427864412
],
[
-5.651752283296195e-18,
0.334000515246733,
2.1531706457809694
]
] |
[
[
3.253551997246196,
0,
1.9922260196435162e-16
],
[
-1.626775998623098,
6.136331347542381,
-1.7113542209213632
],
[
0,
0,
7.66146876
]
] |
[
12,
12,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.022577
| 0
| 0.040629
| 12
| 12
|
[
"In",
"Mg"
] |
mp-1221887
|
mp-1221887
|
Mn2CdO3
|
# generated using pymatgen
data_Mn2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64775805
_cell_length_b 5.63172703
_cell_length_c 5.64775804
_cell_angle_alpha 80.16748326
_cell_angle_beta 60.01918489
_cell_angle_gamma 99.83255881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CdO3
_chemical_formula_sum 'Mn4 Cd2 O6'
_cell_volume 146.24861515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66727400 0.99999900 0.66727000 1
Mn Mn1 1 0.33272700 0.00000100 0.33272900 1
Mn Mn2 1 0.16728100 0.50000100 0.16727600 1
Mn Mn3 1 0.83272200 0.50000400 0.83272200 1
Cd Cd4 1 0.99999900 0.99999800 0.00000100 1
Cd Cd5 1 0.50000000 0.49999900 0.50000000 1
O O6 1 0.75000000 0.25000100 0.25000100 1
O O7 1 0.24999800 0.74999800 0.75000100 1
O O8 1 0.92875600 0.75000300 0.42875800 1
O O9 1 0.42875700 0.24999700 0.92875700 1
O O10 1 0.57124200 0.75000100 0.07124400 1
O O11 1 0.07124400 0.24999700 0.57124300 1
|
# generated using pymatgen
data_Mn2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23672924
_cell_length_b 4.61947988
_cell_length_c 9.78125820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CdO3
_chemical_formula_sum 'Mn4 Cd2 O6'
_cell_volume 146.24942747
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.16727525 1.0
Mn Mn1 1 0.00000000 0.00000000 0.33272475 1.0
Mn Mn2 1 0.00000000 0.00000000 0.66727525 1.0
Mn Mn3 1 0.50000000 0.50000000 0.83272475 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.17875700 1.0
O O8 1 0.00000000 0.50000000 0.32124300 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.00000000 0.50000000 0.67875700 1.0
O O11 1 0.50000000 0.00000000 0.82124300 1.0
|
[
[
-0.9795307877997846,
3.1138833858030335,
-0.004041854005859722
],
[
5.060558952869713,
1.5527137516670275,
1.8678290909675828
],
[
2.528938641821423,
0.7806104833779256,
3.7500397605485256
],
[
1.5520632462110728,
3.885981987490332,
-1.8862561882274755
],
[
0.000009630029380798176,
0.000004666601804161829,
9.02063203358236e-7
],
[
2.0405188975496547,
2.3333009020359325,
0.9318940695124629
],
[
3.7947509993095485,
1.16665511761977,
-0.014917774848054455
],
[
0.2862783108351027,
3.4999560196557034,
1.8787125266336848
],
[
0.7578275757928126,
2.000842856310244,
-1.0481184166756645
],
[
2.7983756863318745,
4.334139091744373,
-0.11623198131442387
],
[
1.282660640791448,
0.3324673789292962,
1.9800229458562713
],
[
3.3231976533251424,
2.6657636143634242,
2.9119056569131825
]
] |
[
[
5.5490026840294675,
0,
-0.9617268599068963
],
[
-1.4679759869355256,
4.666601804071865,
-2.8222411276144586
],
[
0,
0,
5.64775805
]
] |
[
25,
25,
25,
25,
48,
48,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.750961
| 0
| 0.023411
| 71
| 71
|
[
"Cd",
"Mn",
"O"
] |
mp-862940
|
mp-862940
|
Er2CuPt
|
# generated using pymatgen
data_Er2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88096578
_cell_length_b 4.88096578
_cell_length_c 4.88096578
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuPt
_chemical_formula_sum 'Er2 Cu1 Pt1'
_cell_volume 82.22469858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90272800
_cell_length_b 6.90272800
_cell_length_c 6.90272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuPt
_chemical_formula_sum 'Er8 Cu4 Pt4'
_cell_volume 328.89879482
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 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
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.227040360482528,
2.9889689032464237,
7.321448670000001
],
[
1.4090134534941758,
0.9963229677488075,
2.4404828899999993
],
[
2.818026906988352,
1.9926459354976158,
4.88096578
],
[
0,
0,
0
]
] |
[
[
4.227040360482528,
0,
2.4404828900000006
],
[
1.409013453494176,
3.9852918709952316,
2.4404828900000006
],
[
0,
0,
4.88096578
]
] |
[
68,
68,
29,
78
] |
[
1,
1,
1
] | -0.798225
| 0
| 0.001791
| 225
| 225
|
[
"Cu",
"Er",
"Pt"
] |
mp-1214813
|
mp-1214813
|
Ba2LuReO6
|
# generated using pymatgen
data_Ba2LuReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92323551
_cell_length_b 5.92323551
_cell_length_c 5.92515694
_cell_angle_alpha 60.01223716
_cell_angle_beta 60.01223716
_cell_angle_gamma 60.00427230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuReO6
_chemical_formula_sum 'Ba2 Lu1 Re1 O6'
_cell_volume 147.02703223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74978700 0.74978700 0.74972200 1
Ba Ba1 1 0.25021300 0.25021300 0.25027800 1
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26200900 0.26200900 0.74966700 1
O O5 1 0.73799100 0.73799100 0.25033300 1
O O6 1 0.74405200 0.26762100 0.73183100 1
O O7 1 0.25594800 0.73237900 0.26816900 1
O O8 1 0.73237900 0.25594800 0.26816900 1
O O9 1 0.26762100 0.74405200 0.73183100 1
|
# generated using pymatgen
data_Ba2LuReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25912401
_cell_length_b 5.92361800
_cell_length_c 5.92515694
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.25027439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuReO6
_chemical_formula_sum 'Ba4 Lu2 Re2 O12'
_cell_volume 294.05406486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74978700 0.00000000 0.25027800 1.0
Ba Ba1 1 0.25021300 0.00000000 0.74972200 1.0
Ba Ba2 1 0.24978700 0.50000000 0.25027800 1.0
Ba Ba3 1 0.75021300 0.50000000 0.74972200 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.50000000 0.50000000 0.00000000 1.0
Re Re6 1 0.50000000 0.00000000 0.50000000 1.0
Re Re7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.26200900 0.00000000 0.25033300 1.0
O O9 1 0.73799100 0.00000000 0.74966700 1.0
O O10 1 0.50583650 0.76178450 0.26816900 1.0
O O11 1 0.49416350 0.23821550 0.73183100 1.0
O O12 1 0.49416350 0.76178450 0.73183100 1.0
O O13 1 0.50583650 0.23821550 0.26816900 1.0
O O14 1 0.76200900 0.50000000 0.25033300 1.0
O O15 1 0.23799100 0.50000000 0.74966700 1.0
O O16 1 0.00583650 0.26178450 0.26816900 1.0
O O17 1 0.99416350 0.73821550 0.73183100 1.0
O O18 1 0.99416350 0.26178450 0.73183100 1.0
O O19 1 0.00583650 0.73821550 0.26816900 1.0
|
[
[
1.7116590952587907,
1.2102191805030111,
2.9644586603044805
],
[
5.12914891734963,
3.626536625562267,
8.88174247674028
],
[
0,
0,
0
],
[
3.4204040063042105,
2.4183779030326393,
5.92310056852238
],
[
5.048454746032902,
3.5694822540739213,
5.852939640282281
],
[
1.7923532665755202,
1.2672735519913578,
5.99326149676248
],
[
4.195127397211891,
1.2379579750507956,
4.514907335509188
],
[
2.645680615396529,
3.5987978310144824,
7.331293801535571
],
[
4.27498014914307,
1.2944174255749965,
7.331293801535572
],
[
2.565827863465351,
3.542338380490283,
4.514907335509188
]
] |
[
[
5.130304845824036,
0,
2.96052209852238
],
[
1.7105031667843844,
4.836755806065279,
2.96052209852238
],
[
0,
0,
5.92515694
]
] |
[
56,
56,
71,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.08334
| 0
| 0
| 12
| 12
|
[
"Ba",
"Lu",
"O",
"Re"
] |
mp-16523
|
mp-16523
|
Al3Pd5
|
# generated using pymatgen
data_Al3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07488000
_cell_length_b 5.44614300
_cell_length_c 10.65003400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Pd5
_chemical_formula_sum 'Al6 Pd10'
_cell_volume 236.34959289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.16087700 0.35691200 1
Al Al3 1 0.50000000 0.83912300 0.64308800 1
Al Al4 1 0.50000000 0.66087700 0.14308800 1
Al Al5 1 0.50000000 0.33912300 0.85691200 1
Pd Pd6 1 0.50000000 0.18673000 0.10551900 1
Pd Pd7 1 0.50000000 0.81327000 0.89448100 1
Pd Pd8 1 0.50000000 0.68673000 0.39448100 1
Pd Pd9 1 0.50000000 0.31327000 0.60551900 1
Pd Pd10 1 0.00000000 0.00000000 0.50000000 1
Pd Pd11 1 0.00000000 0.50000000 0.00000000 1
Pd Pd12 1 0.00000000 0.90359900 0.23223600 1
Pd Pd13 1 0.00000000 0.09640100 0.76776400 1
Pd Pd14 1 0.00000000 0.40359900 0.26776400 1
Pd Pd15 1 0.00000000 0.59640100 0.73223600 1
|
# generated using pymatgen
data_Al3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07488000
_cell_length_b 5.44614300
_cell_length_c 10.65003400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Pd5
_chemical_formula_sum 'Al6 Pd10'
_cell_volume 236.34959289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.16087700 0.35691200 1.0
Al Al3 1 0.50000000 0.83912300 0.64308800 1.0
Al Al4 1 0.50000000 0.66087700 0.14308800 1.0
Al Al5 1 0.50000000 0.33912300 0.85691200 1.0
Pd Pd6 1 0.50000000 0.18673000 0.10551900 1.0
Pd Pd7 1 0.50000000 0.81327000 0.89448100 1.0
Pd Pd8 1 0.50000000 0.68673000 0.39448100 1.0
Pd Pd9 1 0.50000000 0.31327000 0.60551900 1.0
Pd Pd10 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.90359900 0.23223600 1.0
Pd Pd13 1 0.00000000 0.09640100 0.76776400 1.0
Pd Pd14 1 0.00000000 0.40359900 0.26776400 1.0
Pd Pd15 1 0.00000000 0.59640100 0.73223600 1.0
|
[
[
0,
0,
0
],
[
-1.667400398162191e-16,
2.7230715,
5.325017
],
[
2.03744,
0.876159147411,
3.801124935008
],
[
2.0374399999999997,
4.569983852589,
6.848909064992
],
[
2.03744,
3.5992306474110003,
1.5238920649920003
],
[
2.03744,
1.846912352589,
9.126141935008
],
[
2.03744,
1.01695828239,
1.1237809376460002
],
[
2.0374399999999997,
4.42918471761,
9.526253062354
],
[
2.0374399999999997,
3.7400297823899997,
4.201236062354001
],
[
2.03744,
1.70611321761,
6.448797937646001
],
[
0,
0,
5.325017
],
[
-1.667400398162191e-16,
2.7230715,
1.667400398162191e-16
],
[
-3.013322664757915e-16,
4.921129368657001,
2.4733212960240003
],
[
-3.214781315664667e-17,
0.525013631343,
8.176712703976
],
[
-1.3459222665957242e-16,
2.198057868657,
2.851695703976
],
[
-1.9888785297286574e-16,
3.2480851313429997,
7.798338296024
]
] |
[
[
4.07488,
0,
2.4951443744547835e-16
],
[
-3.334800796324382e-16,
5.446143,
3.334800796324382e-16
],
[
0,
0,
10.650034
]
] |
[
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.851622
| 0
| 0.000254
| 55
| 55
|
[
"Al",
"Pd"
] |
mp-1218170
|
mp-1218170
|
SrLaTlCuO5
|
# generated using pymatgen
data_SrLaTlCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80831400
_cell_length_b 3.80831400
_cell_length_c 8.94021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaTlCuO5
_chemical_formula_sum 'Sr1 La1 Tl1 Cu1 O5'
_cell_volume 129.66226608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78365600 1
La La1 1 0.50000000 0.50000000 0.19691400 1
Tl Tl2 1 0.00000000 0.00000000 0.49663800 1
Cu Cu3 1 0.00000000 0.00000000 0.99149200 1
O O4 1 0.00000000 0.00000000 0.73047500 1
O O5 1 0.00000000 0.00000000 0.26206200 1
O O6 1 0.00000000 0.50000000 0.01020500 1
O O7 1 0.50000000 0.00000000 0.01020500 1
O O8 1 0.50000000 0.50000000 0.47835400 1
|
# generated using pymatgen
data_SrLaTlCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80831400
_cell_length_b 3.80831400
_cell_length_c 8.94021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaTlCuO5
_chemical_formula_sum 'Sr1 La1 Tl1 Cu1 O5'
_cell_volume 129.66226608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78365600 1.0
La La1 1 0.50000000 0.50000000 0.19691400 1.0
Tl Tl2 1 0.00000000 0.00000000 0.49663800 1.0
Cu Cu3 1 0.00000000 0.00000000 0.99149200 1.0
O O4 1 0.00000000 0.00000000 0.73047500 1.0
O O5 1 0.00000000 0.00000000 0.26206200 1.0
O O6 1 0.00000000 0.50000000 0.01020500 1.0
O O7 1 0.50000000 0.00000000 0.01020500 1.0
O O8 1 0.50000000 0.50000000 0.47835400 1.0
|
[
[
1.9041569999999999,
1.904157,
7.006055477008
],
[
1.9041569999999999,
1.904157,
1.7604540872520003
],
[
0,
0,
4.440051987084
],
[
0,
0,
8.864154625256
],
[
0,
0,
6.53060574355
],
[
0,
0,
2.342891409516
],
[
-1.1659598875620133e-16,
1.904157,
0.09123492469000012
],
[
1.904157,
0,
0.09123492469000012
],
[
1.9041569999999999,
1.904157,
4.2765890411720004
]
] |
[
[
3.808314,
0,
2.3319197751240266e-16
],
[
-2.3319197751240266e-16,
3.808314,
2.3319197751240266e-16
],
[
0,
0,
8.940218
]
] |
[
38,
57,
81,
29,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.290975
| 0
| 0.023577
| 99
| 99
|
[
"Cu",
"La",
"O",
"Sr",
"Tl"
] |
mp-30838
|
mp-30838
|
ThPd
|
# generated using pymatgen
data_ThPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58962100
_cell_length_b 5.89789500
_cell_length_c 7.28961800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPd
_chemical_formula_sum 'Th4 Pd4'
_cell_volume 197.32341863
_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
Th Th0 1 0.25000000 0.14141100 0.17875900 1
Th Th1 1 0.75000000 0.85858900 0.82124100 1
Th Th2 1 0.75000000 0.64141100 0.32124100 1
Th Th3 1 0.25000000 0.35858900 0.67875900 1
Pd Pd4 1 0.25000000 0.64976100 0.04660400 1
Pd Pd5 1 0.75000000 0.35023900 0.95339600 1
Pd Pd6 1 0.75000000 0.14976100 0.45339600 1
Pd Pd7 1 0.25000000 0.85023900 0.54660400 1
|
# generated using pymatgen
data_ThPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58962100
_cell_length_b 5.89789500
_cell_length_c 7.28961800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPd
_chemical_formula_sum 'Th4 Pd4'
_cell_volume 197.32341863
_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
Th Th0 1 0.25000000 0.14141100 0.17875900 1.0
Th Th1 1 0.75000000 0.85858900 0.82124100 1.0
Th Th2 1 0.75000000 0.64141100 0.32124100 1.0
Th Th3 1 0.25000000 0.35858900 0.67875900 1.0
Pd Pd4 1 0.25000000 0.64976100 0.04660400 1.0
Pd Pd5 1 0.75000000 0.35023900 0.95339600 1.0
Pd Pd6 1 0.75000000 0.14976100 0.45339600 1.0
Pd Pd7 1 0.25000000 0.85023900 0.54660400 1.0
|
[
[
1.14740525,
0.8340272298450001,
1.303084824062
],
[
3.4422157499999995,
5.063867770155,
5.986533175938001
],
[
3.4422157499999995,
3.782974729845,
2.3417241759380003
],
[
1.1474052499999998,
2.114920270155,
4.9478938240620005
],
[
1.1474052499999998,
3.8322221530950005,
0.3397253572720003
],
[
3.44221575,
2.065672846905,
6.949892642728001
],
[
3.44221575,
0.8832746530950001,
3.3050836427280004
],
[
1.1474052499999998,
5.014620346905,
3.984534357272
]
] |
[
[
4.589621,
0,
2.8103323334747373e-16
],
[
-3.6114191167285897e-16,
5.897895,
3.6114191167285897e-16
],
[
0,
0,
7.289618
]
] |
[
90,
90,
90,
90,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.767126
| 0
| 0
| 62
| 62
|
[
"Pd",
"Th"
] |
mp-755798
|
mp-755798
|
ZrPbO3
|
# generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88932500
_cell_length_b 5.92742000
_cell_length_c 8.35430900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbO3
_chemical_formula_sum 'Zr4 Pb4 O12'
_cell_volume 291.63641905
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1
Pb Pb4 1 0.00692700 0.52386200 0.25000000 1
Pb Pb5 1 0.49307300 0.02386200 0.25000000 1
Pb Pb6 1 0.50692700 0.97613800 0.75000000 1
Pb Pb7 1 0.99307300 0.47613800 0.75000000 1
O O8 1 0.07722900 0.01578200 0.75000000 1
O O9 1 0.21150900 0.28751200 0.04019200 1
O O10 1 0.21150900 0.28751200 0.45980800 1
O O11 1 0.28849100 0.78751200 0.04019200 1
O O12 1 0.28849100 0.78751200 0.45980800 1
O O13 1 0.42277100 0.51578200 0.75000000 1
O O14 1 0.57722900 0.48421800 0.25000000 1
O O15 1 0.71150900 0.21248800 0.54019200 1
O O16 1 0.71150900 0.21248800 0.95980800 1
O O17 1 0.78849100 0.71248800 0.54019200 1
O O18 1 0.78849100 0.71248800 0.95980800 1
O O19 1 0.92277100 0.98421800 0.25000000 1
|
# generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88932500
_cell_length_b 5.92742000
_cell_length_c 8.35430900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbO3
_chemical_formula_sum 'Zr4 Pb4 O12'
_cell_volume 291.63641905
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb4 1 0.00692700 0.52386200 0.25000000 1.0
Pb Pb5 1 0.49307300 0.02386200 0.25000000 1.0
Pb Pb6 1 0.50692700 0.97613800 0.75000000 1.0
Pb Pb7 1 0.99307300 0.47613800 0.75000000 1.0
O O8 1 0.07722900 0.01578200 0.75000000 1.0
O O9 1 0.21150900 0.28751200 0.04019200 1.0
O O10 1 0.21150900 0.28751200 0.45980800 1.0
O O11 1 0.28849100 0.78751200 0.04019200 1.0
O O12 1 0.28849100 0.78751200 0.45980800 1.0
O O13 1 0.42277100 0.51578200 0.75000000 1.0
O O14 1 0.57722900 0.48421800 0.25000000 1.0
O O15 1 0.71150900 0.21248800 0.54019200 1.0
O O16 1 0.71150900 0.21248800 0.95980800 1.0
O O17 1 0.78849100 0.71248800 0.54019200 1.0
O O18 1 0.78849100 0.71248800 0.95980800 1.0
O O19 1 0.92277100 0.98421800 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.1771545
],
[
2.9446625,
2.96371,
3.6178347351476227e-16
],
[
2.9446625,
2.96371,
4.1771545
],
[
0.040795354274999814,
3.10515009604,
2.08857725
],
[
2.903867145725,
0.14144009604,
2.08857725
],
[
2.985457854275,
5.7859799039599995,
6.265731750000001
],
[
5.848529645725001,
2.82226990396,
6.265731750000001
],
[
0.4548266804250001,
0.09354654244,
6.2657317500000005
],
[
1.245645241425,
1.7042043790399999,
0.3357763873280002
],
[
1.245645241425,
1.7042043790399999,
3.8413781126720004
],
[
1.6990172585749999,
4.66791437904,
0.3357763873280004
],
[
1.6990172585749999,
4.66791437904,
3.841378112672001
],
[
2.489835819575,
3.05725654244,
6.2657317500000005
],
[
3.3994891804250003,
2.87016345756,
2.0885772500000006
],
[
4.190307741425,
1.25950562096,
4.512930887328
],
[
4.190307741425,
1.25950562096,
8.018532612672
],
[
4.643679758575001,
4.22321562096,
4.512930887328001
],
[
4.643679758575001,
4.22321562096,
8.018532612672
],
[
5.434498319575001,
5.83387345756,
2.088577250000001
]
] |
[
[
5.889325,
0,
3.6061715051942433e-16
],
[
-3.629497965101002e-16,
5.92742,
3.629497965101002e-16
],
[
0,
0,
8.354309
]
] |
[
40,
40,
40,
40,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.841214
| 2.6368
| 0.034587
| 62
| 62
|
[
"O",
"Pb",
"Zr"
] |
mp-756519
|
mp-756519
|
Li(ReO3)4
|
# generated using pymatgen
data_Li(ReO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49665943
_cell_length_b 6.49665943
_cell_length_c 6.49665943
_cell_angle_alpha 109.82835399
_cell_angle_beta 109.57622050
_cell_angle_gamma 109.01016818
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(ReO3)4
_chemical_formula_sum 'Li1 Re4 O12'
_cell_volume 211.06937241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1
Re Re1 1 0.00000000 0.50000000 0.00000000 1
Re Re2 1 0.50000000 0.00000000 0.00000000 1
Re Re3 1 0.00000000 0.00000000 0.50000000 1
Re Re4 1 0.50000000 0.50000000 0.50000000 1
O O5 1 0.28689000 0.79197300 0.07886300 1
O O6 1 0.21594900 0.93325100 0.71730200 1
O O7 1 0.21594900 0.49864700 0.28269800 1
O O8 1 0.93452900 0.71881400 0.21571400 1
O O9 1 0.49690000 0.28118600 0.21571400 1
O O10 1 0.71311000 0.79197300 0.50508400 1
O O11 1 0.28689000 0.20802700 0.49491600 1
O O12 1 0.06547100 0.28118600 0.78428600 1
O O13 1 0.50310000 0.71881400 0.78428600 1
O O14 1 0.78405100 0.50135300 0.71730200 1
O O15 1 0.78405100 0.06674900 0.28269800 1
O O16 1 0.71311000 0.20802700 0.92113700 1
|
# generated using pymatgen
data_Li(ReO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46859600
_cell_length_b 7.49197200
_cell_length_c 7.54432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(ReO3)4
_chemical_formula_sum 'Li2 Re8 O24'
_cell_volume 422.13874512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Re Re2 1 0.25000000 0.75000000 0.25000000 1.0
Re Re3 1 0.75000000 0.25000000 0.25000000 1.0
Re Re4 1 0.25000000 0.25000000 0.75000000 1.0
Re Re5 1 0.25000000 0.25000000 0.25000000 1.0
Re Re6 1 0.75000000 0.25000000 0.75000000 1.0
Re Re7 1 0.25000000 0.75000000 0.75000000 1.0
Re Re8 1 0.75000000 0.75000000 0.25000000 1.0
Re Re9 1 0.75000000 0.75000000 0.75000000 1.0
O O10 1 0.29197300 0.78689000 0.50000000 1.0
O O11 1 0.71730200 0.00000000 0.21594900 1.0
O O12 1 0.28269800 0.00000000 0.21594900 1.0
O O13 1 0.00000000 0.21571450 0.71881450 1.0
O O14 1 0.00000000 0.21571450 0.28118550 1.0
O O15 1 0.29197300 0.21311000 0.50000000 1.0
O O16 1 0.20802700 0.28689000 0.00000000 1.0
O O17 1 0.50000000 0.28428550 0.78118550 1.0
O O18 1 0.50000000 0.28428550 0.21881450 1.0
O O19 1 0.21730200 0.50000000 0.28405100 1.0
O O20 1 0.78269800 0.50000000 0.28405100 1.0
O O21 1 0.20802700 0.71311000 0.00000000 1.0
O O22 1 0.79197300 0.28689000 0.00000000 1.0
O O23 1 0.21730200 0.50000000 0.71594900 1.0
O O24 1 0.78269800 0.50000000 0.71594900 1.0
O O25 1 0.50000000 0.71571450 0.21881450 1.0
O O26 1 0.50000000 0.71571450 0.78118550 1.0
O O27 1 0.79197300 0.71311000 0.00000000 1.0
O O28 1 0.70802700 0.78689000 0.50000000 1.0
O O29 1 0.00000000 0.78428550 0.28118550 1.0
O O30 1 0.00000000 0.78428550 0.71881450 1.0
O O31 1 0.71730200 0.00000000 0.78405100 1.0
O O32 1 0.28269800 0.00000000 0.78405100 1.0
O O33 1 0.70802700 0.21311000 0.50000000 1.0
|
[
[
1.5172347538513467,
2.6580176847444923,
4.336716882621502
],
[
-1.5385113101195975,
2.6580176847444923,
-1.0580977618214642
],
[
3.0344695077026933,
5.316035369488985,
-1.0715553797569966
],
[
1.5172347538513467,
2.6580176847444923,
1.088387167621502
],
[
-0.021276556268250868,
5.316035369488985,
3.2786191208000384
],
[
3.4352659235372345,
3.7909179823362904,
-2.1874996190876974
],
[
1.0632266437668818,
1.1479925220057772,
2.159570793281239
],
[
3.719305568538939,
1.1479925220057765,
4.025312665832502
],
[
3.245107634812692,
2.674497394389908,
1.8769154012599256
],
[
4.591698890062731,
0.34805146771118284,
-0.04010475381073749
],
[
2.1419112954946846,
1.5251120711173256,
-0.3462803707747051
],
[
0.8925582122080074,
3.7909232983716588,
2.5230547060177106
],
[
-0.210638127109999,
2.6415379750990766,
0.299858933983079
],
[
-1.557229382360038,
4.967983901777801,
2.2168790890537418
],
[
-0.6848360608362452,
4.168042847483208,
-1.8485383305894965
],
[
1.9712428639358115,
4.168042847483208,
0.01720354196176529
],
[
-0.40079641583454134,
1.5251173871526946,
4.364273954330702
]
] |
[
[
6.111492127941888,
0,
-2.2036895711140674
],
[
-3.077022620239195,
5.316035369488985,
-2.1161955236429284
],
[
0,
0,
6.49665943
]
] |
[
3,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.124601
| 0
| 0.031778
| 71
| 71
|
[
"Li",
"O",
"Re"
] |
mp-9544
|
mp-9544
|
Er2C3
|
# generated using pymatgen
data_Er2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05209163
_cell_length_b 7.05209163
_cell_length_c 7.05209163
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2C3
_chemical_formula_sum 'Er8 C12'
_cell_volume 269.98022112
_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 0.50000000 0.00000000 0.60078700 1
Er Er1 1 0.10078700 0.50000000 0.00000000 1
Er Er2 1 0.39921300 0.39921300 0.39921300 1
Er Er3 1 0.00000000 0.10078700 0.50000000 1
Er Er4 1 0.89921300 0.89921300 0.89921300 1
Er Er5 1 0.00000000 0.60078700 0.50000000 1
Er Er6 1 0.60078700 0.50000000 0.00000000 1
Er Er7 1 0.50000000 0.00000000 0.10078700 1
C C8 1 0.79260400 0.25000000 0.04260400 1
C C9 1 0.95739600 0.25000000 0.20739600 1
C C10 1 0.75000000 0.29260400 0.54260400 1
C C11 1 0.20739600 0.95739600 0.25000000 1
C C12 1 0.25000000 0.20739600 0.95739600 1
C C13 1 0.29260400 0.54260400 0.75000000 1
C C14 1 0.70739600 0.75000000 0.45739600 1
C C15 1 0.04260400 0.79260400 0.25000000 1
C C16 1 0.54260400 0.75000000 0.29260400 1
C C17 1 0.75000000 0.45739600 0.70739600 1
C C18 1 0.25000000 0.04260400 0.79260400 1
C C19 1 0.45739600 0.70739600 0.75000000 1
|
# generated using pymatgen
data_Er2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14305400
_cell_length_b 8.14305400
_cell_length_c 8.14305400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2C3
_chemical_formula_sum 'Er16 C24'
_cell_volume 539.96044271
_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
Er Er0 1 0.55039350 0.94960650 0.05039350 1.0
Er Er1 1 0.80039350 0.30039350 0.19960650 1.0
Er Er2 1 0.19960650 0.19960650 0.19960650 1.0
Er Er3 1 0.19960650 0.80039350 0.30039350 1.0
Er Er4 1 0.44960650 0.44960650 0.44960650 1.0
Er Er5 1 0.94960650 0.05039350 0.55039350 1.0
Er Er6 1 0.05039350 0.55039350 0.94960650 1.0
Er Er7 1 0.30039350 0.19960650 0.80039350 1.0
Er Er8 1 0.05039350 0.44960650 0.55039350 1.0
Er Er9 1 0.30039350 0.80039350 0.69960650 1.0
Er Er10 1 0.69960650 0.69960650 0.69960650 1.0
Er Er11 1 0.69960650 0.30039350 0.80039350 1.0
Er Er12 1 0.94960650 0.94960650 0.94960650 1.0
Er Er13 1 0.44960650 0.55039350 0.05039350 1.0
Er Er14 1 0.55039350 0.05039350 0.44960650 1.0
Er Er15 1 0.80039350 0.69960650 0.30039350 1.0
C C16 1 0.29260400 0.50000000 0.75000000 1.0
C C17 1 0.45739600 0.50000000 0.75000000 1.0
C C18 1 0.50000000 0.25000000 0.04260400 1.0
C C19 1 0.75000000 0.45739600 0.50000000 1.0
C C20 1 0.50000000 0.75000000 0.45739600 1.0
C C21 1 0.25000000 0.04260400 0.50000000 1.0
C C22 1 0.20739600 0.50000000 0.25000000 1.0
C C23 1 0.75000000 0.29260400 0.50000000 1.0
C C24 1 0.04260400 0.50000000 0.25000000 1.0
C C25 1 0.50000000 0.25000000 0.20739600 1.0
C C26 1 0.50000000 0.75000000 0.29260400 1.0
C C27 1 0.25000000 0.20739600 0.50000000 1.0
C C28 1 0.79260400 0.00000000 0.25000000 1.0
C C29 1 0.95739600 0.00000000 0.25000000 1.0
C C30 1 0.00000000 0.75000000 0.54260400 1.0
C C31 1 0.25000000 0.95739600 0.00000000 1.0
C C32 1 0.00000000 0.25000000 0.95739600 1.0
C C33 1 0.75000000 0.54260400 0.00000000 1.0
C C34 1 0.70739600 0.00000000 0.75000000 1.0
C C35 1 0.25000000 0.79260400 0.00000000 1.0
C C36 1 0.54260400 0.00000000 0.75000000 1.0
C C37 1 0.00000000 0.75000000 0.70739600 1.0
C C38 1 0.00000000 0.25000000 0.79260400 1.0
C C39 1 0.75000000 0.70739600 0.00000000 1.0
|
[
[
1.3271388571653169,
2.298671928799645,
4.4644747000876945
],
[
-1.6621939380297197,
2.8790043520622377,
-0.4645894456266335
],
[
0.6701101617288051,
5.758008704124475,
3.2891260951906873
],
[
1.3271388571653169,
3.4593367753248314,
0.9384288850876947
],
[
-2.654277714330634,
5.758008704124475,
4.4644747007118
],
[
2.989332795195037,
0.5803324232625933,
2.113777489827138
],
[
-1.6621939380297197,
2.8790043520622377,
3.0614563693733654
],
[
2.989332795195037,
5.177676280861883,
-1.4122683251728618
],
[
5.676046562032383,
1.1941879732005993,
2.5509954169799336
],
[
5.128214035160796,
0.24531420283051913,
3.3257476063264484
],
[
0.5478325268715869,
4.318506528093357,
-1.3756468129555557
],
[
2.6349231281162155,
4.073192325262838,
3.3257476067172838
],
[
-0.547832526871587,
1.4395021760311184,
1.3756468129555546
],
[
-0.9727291900864962,
4.563820730923876,
1.3756468130221597
],
[
2.6349231281162164,
1.6848163788616377,
-0.20029820828271747
],
[
3.182755654987803,
3.1243185548927563,
2.550995417370768
],
[
3.1827556549878038,
2.633690149231719,
-0.9750503976292317
],
[
-0.5478325268715885,
4.318506528093357,
-2.1503990020444452
],
[
0.5478325268715871,
1.439502176031119,
2.150399002044444
],
[
-1.5205617169580834,
5.512694501293956,
2.150399002368675
]
] |
[
[
6.648775752118879,
0,
-2.350697211042226
],
[
-3.32438787605944,
5.758008704124476,
-2.350697209478887
],
[
0,
0,
7.05209163
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.270531
| 0
| 0.057714
| 220
| 220
|
[
"C",
"Er"
] |
mp-1218378
|
mp-1218378
|
Sr4BrN2Cl
|
# generated using pymatgen
data_Sr4BrN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93821000
_cell_length_b 6.81993800
_cell_length_c 7.61064966
_cell_angle_alpha 72.61090836
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4BrN2Cl
_chemical_formula_sum 'Sr4 Br1 N2 Cl1'
_cell_volume 195.06740096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73079000 0.31374000 1
Sr Sr1 1 0.00000000 0.22608700 0.31566600 1
Sr Sr2 1 0.50000000 0.26921000 0.68626000 1
Sr Sr3 1 0.00000000 0.77391300 0.68433400 1
Br Br4 1 0.50000000 0.50000000 0.00000000 1
N N5 1 0.00000000 0.50000000 0.50000000 1
N N6 1 0.50000000 0.00000000 0.50000000 1
Cl Cl7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr4BrN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81993800
_cell_length_b 3.93821000
_cell_length_c 7.61064966
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.38909164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4BrN2Cl
_chemical_formula_sum 'Sr4 Br1 N2 Cl1'
_cell_volume 195.06740098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26921000 0.50000000 0.31374000 1.0
Sr Sr1 1 0.77391300 0.00000000 0.31566600 1.0
Sr Sr2 1 0.73079000 0.50000000 0.68626000 1.0
Sr Sr3 1 0.22608700 0.00000000 0.68433400 1.0
Br Br4 1 0.50000000 0.50000000 0.00000000 1.0
N N5 1 0.50000000 0.00000000 0.50000000 1.0
N N6 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.969105,
1.7520854553921328,
1.839061236737578
],
[
-3.0841613780880117e-16,
5.03681776694362,
0.8250333829403882
],
[
1.9691049999999999,
4.756162586627603,
3.733387808163346
],
[
3.93821,
1.4714302750761163,
4.7474156619605345
],
[
1.9691049999999999,
3.254124021009868,
-1.0191003075495377
],
[
3.93821,
3.254124021009868,
2.786224522450462
],
[
1.969105,
0,
3.8053248299999995
],
[
0,
0,
0
]
] |
[
[
3.93821,
0,
2.411458135435049e-16
],
[
-3.9851525663582495e-16,
6.508248042019736,
-2.0382006150990764
],
[
0,
0,
7.61064966
]
] |
[
38,
38,
38,
38,
35,
7,
7,
17
] |
[
1,
1,
1
] | -1.586501
| 1.8938
| 0.004144
| 10
| 10
|
[
"Br",
"Cl",
"N",
"Sr"
] |
mp-1216453
|
mp-1216453
|
V6SiGe
|
# generated using pymatgen
data_V6SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73438800
_cell_length_b 4.73438800
_cell_length_c 4.73438800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6SiGe
_chemical_formula_sum 'V6 Si1 Ge1'
_cell_volume 106.11860716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.75511900 1
V V1 1 0.50000000 0.24488100 0.00000000 1
V V2 1 0.75511900 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.24488100 1
V V4 1 0.50000000 0.75511900 0.00000000 1
V V5 1 0.24488100 0.00000000 0.50000000 1
Si Si6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_V6SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73438800
_cell_length_b 4.73438800
_cell_length_c 4.73438800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6SiGe
_chemical_formula_sum 'V6 Si1 Ge1'
_cell_volume 106.11860716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.75511900 1.0
V V1 1 0.50000000 0.24488100 0.00000000 1.0
V V2 1 0.75511900 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.24488100 1.0
V V4 1 0.50000000 0.75511900 0.00000000 1.0
V V5 1 0.24488100 0.00000000 0.50000000 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.4494882775304097e-16,
2.367194,
3.575026332172
],
[
2.367194,
1.1593616678279999,
2.159392555310258e-16
],
[
3.575026332172,
0,
2.367194
],
[
-1.4494882775304097e-16,
2.367194,
1.159361667828
],
[
2.367194,
3.575026332172,
3.638560554811381e-16
],
[
1.1593616678279999,
0,
2.367194
],
[
0,
0,
0
],
[
2.367194,
2.367194,
2.3671940000000005
]
] |
[
[
4.734388,
0,
2.8989765550608195e-16
],
[
-2.8989765550608195e-16,
4.734388,
2.8989765550608195e-16
],
[
0,
0,
4.734388
]
] |
[
23,
23,
23,
23,
23,
23,
14,
32
] |
[
1,
1,
1
] | -0.400299
| 0
| 0
| 200
| 200
|
[
"Ge",
"Si",
"V"
] |
mp-635426
|
mp-635426
|
GdAu
|
# generated using pymatgen
data_GdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65089200
_cell_length_b 3.65089200
_cell_length_c 3.65089200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAu
_chemical_formula_sum 'Gd1 Au1'
_cell_volume 48.66278472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65089200
_cell_length_b 3.65089200
_cell_length_c 3.65089200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAu
_chemical_formula_sum 'Gd1 Au1'
_cell_volume 48.66278472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8254459999999997,
1.825446,
1.8254460000000001
]
] |
[
[
3.650892,
0,
2.235526600916339e-16
],
[
-2.235526600916339e-16,
3.650892,
2.235526600916339e-16
],
[
0,
0,
3.650892
]
] |
[
64,
79
] |
[
1,
1,
1
] | -0.828804
| 0
| 0
| 221
| 221
|
[
"Au",
"Gd"
] |
mp-865753
|
mp-865753
|
YbErPd2
|
# generated using pymatgen
data_YbErPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90367522
_cell_length_b 4.90367522
_cell_length_c 4.90367522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbErPd2
_chemical_formula_sum 'Yb1 Er1 Pd2'
_cell_volume 83.37773570
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbErPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93484400
_cell_length_b 6.93484400
_cell_length_c 6.93484400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbErPd2
_chemical_formula_sum 'Yb4 Er4 Pd8'
_cell_volume 333.51094301
_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
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.831138208285497,
2.0019170255550067,
4.9036752199999984
],
[
4.246707312428246,
3.0028755383325105,
7.3555128299999994
],
[
1.415569104142748,
1.0009585127775023,
2.4518376099999992
]
] |
[
[
4.246707312428247,
0,
2.4518376099999997
],
[
1.4155691041427474,
4.003834051110014,
2.45183761
],
[
0,
0,
4.903675219999999
]
] |
[
70,
68,
46,
46
] |
[
1,
1,
1
] | -0.897756
| 0
| 0
| 225
| 225
|
[
"Yb",
"Er",
"Pd"
] |
mp-1208316
|
mp-1208316
|
TbGePd2
|
# generated using pymatgen
data_TbGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63518500
_cell_length_b 7.11984200
_cell_length_c 7.46478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGePd2
_chemical_formula_sum 'Tb4 Ge4 Pd8'
_cell_volume 299.49919785
_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 0.14642300 0.75000000 0.52838500 1
Tb Tb1 1 0.85357700 0.25000000 0.47161500 1
Tb Tb2 1 0.64642300 0.25000000 0.97161500 1
Tb Tb3 1 0.35357700 0.75000000 0.02838500 1
Ge Ge4 1 0.85475000 0.75000000 0.87916200 1
Ge Ge5 1 0.14525000 0.25000000 0.12083800 1
Ge Ge6 1 0.35475000 0.25000000 0.62083800 1
Ge Ge7 1 0.64525000 0.75000000 0.37916200 1
Pd Pd8 1 0.59021000 0.55152600 0.68034900 1
Pd Pd9 1 0.40979000 0.44847400 0.31965100 1
Pd Pd10 1 0.09021000 0.44847400 0.81965100 1
Pd Pd11 1 0.40979000 0.05152600 0.31965100 1
Pd Pd12 1 0.90979000 0.55152600 0.18034900 1
Pd Pd13 1 0.59021000 0.94847400 0.68034900 1
Pd Pd14 1 0.90979000 0.94847400 0.18034900 1
Pd Pd15 1 0.09021000 0.05152600 0.81965100 1
|
# generated using pymatgen
data_TbGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63518500
_cell_length_b 7.11984200
_cell_length_c 7.46478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGePd2
_chemical_formula_sum 'Tb4 Ge4 Pd8'
_cell_volume 299.49919785
_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 0.14642300 0.75000000 0.47161500 1.0
Tb Tb1 1 0.85357700 0.25000000 0.52838500 1.0
Tb Tb2 1 0.64642300 0.25000000 0.02838500 1.0
Tb Tb3 1 0.35357700 0.75000000 0.97161500 1.0
Ge Ge4 1 0.85475000 0.75000000 0.12083800 1.0
Ge Ge5 1 0.14525000 0.25000000 0.87916200 1.0
Ge Ge6 1 0.35475000 0.25000000 0.37916200 1.0
Ge Ge7 1 0.64525000 0.75000000 0.62083800 1.0
Pd Pd8 1 0.59021000 0.55152600 0.31965100 1.0
Pd Pd9 1 0.40979000 0.44847400 0.68034900 1.0
Pd Pd10 1 0.09021000 0.44847400 0.18034900 1.0
Pd Pd11 1 0.40979000 0.05152600 0.68034900 1.0
Pd Pd12 1 0.90979000 0.55152600 0.81965100 1.0
Pd Pd13 1 0.59021000 0.94847400 0.31965100 1.0
Pd Pd14 1 0.90979000 0.94847400 0.81965100 1.0
Pd Pd15 1 0.09021000 0.05152600 0.18034900 1.0
|
[
[
0.8251206932549996,
5.339881500000001,
3.94427883707
],
[
4.810064306745,
1.7799605,
3.5205031629300003
],
[
3.6427131932549996,
1.7799605,
7.25289416293
],
[
1.9924718067449996,
5.339881500000001,
0.21188783707000045
],
[
4.81667437875,
5.339881500000001,
6.562752672684001
],
[
0.8185106212499998,
1.7799605,
0.9020293273160002
],
[
1.99908187875,
1.7799605,
4.634420327316
],
[
3.6361031212499992,
5.339881500000001,
2.8303616726840004
],
[
3.3259425388499997,
3.926777978892,
5.078656968918
],
[
2.3092424611499998,
3.193064021108,
2.3861250310820004
],
[
0.5083500388499997,
3.193064021108,
6.118516031082
],
[
2.3092424611499998,
0.36685697889200003,
2.3861250310820004
],
[
5.12683496115,
3.926777978892,
1.3462659689180005
],
[
3.3259425388499997,
6.7529850211080005,
5.078656968918001
],
[
5.12683496115,
6.7529850211080005,
1.3462659689180008
],
[
0.50835003885,
0.36685697889200003,
6.118516031082
]
] |
[
[
5.635185,
0,
3.4505556364265885e-16
],
[
-4.359645857867445e-16,
7.119842,
4.359645857867445e-16
],
[
0,
0,
7.464782
]
] |
[
65,
65,
65,
65,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.911338
| 0
| 0
| 62
| 62
|
[
"Ge",
"Pd",
"Tb"
] |
mp-754286
|
mp-754286
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268700
_cell_length_b 5.70857747
_cell_length_c 7.52107598
_cell_angle_alpha 71.89066929
_cell_angle_beta 71.55612191
_cell_angle_gamma 70.37802197
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 211.84611840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.36698500 0.30337100 0.16695800 1
Co Co3 1 0.33010500 0.32255800 0.67347600 1
Co Co4 1 0.66989500 0.67744200 0.32652400 1
Co Co5 1 0.63301500 0.69662900 0.83304200 1
O O6 1 0.65364000 0.03249700 0.15848100 1
O O7 1 0.34636000 0.96750300 0.84151900 1
F F8 1 0.69422300 0.30825000 0.49769900 1
F F9 1 0.05469300 0.62145500 0.16530000 1
F F10 1 0.10985500 0.10571400 0.20441500 1
F F11 1 0.76429400 0.76583800 0.53708900 1
F F12 1 0.43112100 0.43523100 0.86929300 1
F F13 1 0.23570600 0.23416200 0.46291100 1
F F14 1 0.89014500 0.89428600 0.79558500 1
F F15 1 0.56887900 0.56476900 0.13070700 1
F F16 1 0.30577700 0.69175000 0.50230100 1
F F17 1 0.94530700 0.37854500 0.83470000 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268700
_cell_length_b 5.70857747
_cell_length_c 7.52107598
_cell_angle_alpha 71.89066929
_cell_angle_beta 71.55612191
_cell_angle_gamma 70.37802197
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 211.84611840
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.36698500 0.30337100 0.16695800 1.0
Co Co3 1 0.33010500 0.32255800 0.67347600 1.0
Co Co4 1 0.66989500 0.67744200 0.32652400 1.0
Co Co5 1 0.63301500 0.69662900 0.83304200 1.0
O O6 1 0.65364000 0.03249700 0.15848100 1.0
O O7 1 0.34636000 0.96750300 0.84151900 1.0
F F8 1 0.69422300 0.30825000 0.49769900 1.0
F F9 1 0.05469300 0.62145500 0.16530000 1.0
F F10 1 0.10985500 0.10571400 0.20441500 1.0
F F11 1 0.76429400 0.76583800 0.53708900 1.0
F F12 1 0.43112100 0.43523100 0.86929300 1.0
F F13 1 0.23570600 0.23416200 0.46291100 1.0
F F14 1 0.89014500 0.89428600 0.79558500 1.0
F F15 1 0.56887900 0.56476900 0.13070700 1.0
F F16 1 0.30577700 0.69175000 0.50230100 1.0
F F17 1 0.94530700 0.37854500 0.83470000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.76053799
],
[
2.408387026149241,
1.5879144059413863,
2.4526344563835067
],
[
2.2373435308563483,
1.6883436285987838,
6.23005178196066
],
[
4.573000132027899,
3.54588906319241,
4.860128098099769
],
[
4.401956636735007,
3.6463182858498078,
8.637545423676922
],
[
3.5638749131559884,
0.17009685978513842,
2.422698035285482
],
[
3.2464687497282596,
5.064135832006055,
8.667481844774947
],
[
4.176326398783924,
1.6134522272446357,
5.536113940741034
],
[
1.1824036268504732,
3.2528400774770962,
2.444103670560195
],
[
0.7422326489399433,
0.5533316747800142,
1.9221568480517381
],
[
5.207311237056339,
4.0085742962159845,
6.7700715531316105
],
[
2.941955524196222,
2.278100328680973,
8.08402714519437
],
[
1.6030324258279092,
1.2256583955752096,
4.320108326928819
],
[
6.0681110139443035,
4.6809010170111796,
9.16802303200869
],
[
3.868388138688026,
2.9561323631102203,
3.0061527348660593
],
[
2.6340172641003243,
3.620780464546558,
5.554065939319394
],
[
5.627940036033774,
1.9813926143140974,
8.646076209500233
]
] |
[
[
5.38130378212946,
0,
1.794699808995414
],
[
1.429039880754788,
5.234232691791194,
1.7744040910650145
],
[
0,
0,
7.52107598
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.087652
| 0.6745
| 0.05217
| 2
| 2
|
[
"Co",
"F",
"O"
] |
mp-1017567
|
mp-1017567
|
Hf2SN2
|
# generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59001012
_cell_length_b 3.59001012
_cell_length_c 6.42489400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000224
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf2 S1 N2'
_cell_volume 71.71135602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.66666700 0.33333300 0.70354000 1
Hf Hf1 1 0.33333300 0.66666700 0.29646000 1
S S2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.66666700 0.33333300 0.36530700 1
N N4 1 0.33333300 0.66666700 0.63469300 1
|
# generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59001012
_cell_length_b 3.59001012
_cell_length_c 6.42489400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf2 S1 N2'
_cell_volume 71.71135758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.66666667 0.33333333 0.70354000 1.0
Hf Hf1 1 0.33333333 0.66666667 0.29646000 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.66666667 0.33333333 0.36530700 1.0
N N4 1 0.33333333 0.66666667 0.63469300 1.0
|
[
[
8.918754629454034e-17,
2.0726933325676127,
1.90472407524
],
[
1.7950049992254582,
1.0363466662838063,
4.520169924760001
],
[
0,
0,
0
],
[
8.918754629454034e-17,
2.0726933325676127,
4.0778352475420006
],
[
1.7950049992254582,
1.0363466662838063,
2.347058752458001
]
] |
[
[
3.590009998450916,
0,
1.0169670644584414e-15
],
[
-1.7950049992254578,
3.1090399988514186,
2.1982472011823029e-16
],
[
0,
0,
6.424894
]
] |
[
72,
72,
16,
7,
7
] |
[
1,
1,
1
] | -1.996268
| 1.0769
| 0
| 164
| 164
|
[
"Hf",
"N",
"S"
] |
mp-616481
|
mp-616481
|
NbFeTe2
|
# generated using pymatgen
data_NbFeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32666400
_cell_length_b 7.52804300
_cell_length_c 8.12422100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeTe2
_chemical_formula_sum 'Nb4 Fe4 Te8'
_cell_volume 386.93551219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.70378900 1
Nb Nb1 1 0.00000000 0.50000000 0.20378900 1
Nb Nb2 1 0.00000000 0.50000000 0.79621100 1
Nb Nb3 1 0.50000000 0.50000000 0.29621100 1
Fe Fe4 1 0.14219800 0.61105600 0.50000000 1
Fe Fe5 1 0.64219800 0.38894400 0.00000000 1
Fe Fe6 1 0.85780200 0.38894400 0.50000000 1
Fe Fe7 1 0.35780200 0.61105600 0.00000000 1
Te Te8 1 0.75000000 0.18679400 0.25000000 1
Te Te9 1 0.24682400 0.27686800 0.00000000 1
Te Te10 1 0.75317600 0.72313200 0.00000000 1
Te Te11 1 0.25000000 0.81320600 0.25000000 1
Te Te12 1 0.74682400 0.72313200 0.50000000 1
Te Te13 1 0.25317600 0.27686800 0.50000000 1
Te Te14 1 0.25000000 0.81320600 0.75000000 1
Te Te15 1 0.75000000 0.18679400 0.75000000 1
|
# generated using pymatgen
data_NbFeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32666400
_cell_length_b 7.52804300
_cell_length_c 8.12422100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeTe2
_chemical_formula_sum 'Nb4 Fe4 Te8'
_cell_volume 386.93551219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.29621100 1.0
Nb Nb1 1 0.00000000 0.50000000 0.79621100 1.0
Nb Nb2 1 0.00000000 0.50000000 0.20378900 1.0
Nb Nb3 1 0.50000000 0.50000000 0.70378900 1.0
Fe Fe4 1 0.14219800 0.61105600 0.50000000 1.0
Fe Fe5 1 0.64219800 0.38894400 0.00000000 1.0
Fe Fe6 1 0.85780200 0.38894400 0.50000000 1.0
Fe Fe7 1 0.35780200 0.61105600 0.00000000 1.0
Te Te8 1 0.75000000 0.18679400 0.75000000 1.0
Te Te9 1 0.24682400 0.27686800 0.00000000 1.0
Te Te10 1 0.75317600 0.72313200 0.00000000 1.0
Te Te11 1 0.25000000 0.81320600 0.75000000 1.0
Te Te12 1 0.74682400 0.72313200 0.50000000 1.0
Te Te13 1 0.25317600 0.27686800 0.50000000 1.0
Te Te14 1 0.25000000 0.81320600 0.25000000 1.0
Te Te15 1 0.75000000 0.18679400 0.25000000 1.0
|
[
[
3.1633319999999996,
3.7640215,
5.717737373369
],
[
-2.3047984409484096e-16,
3.7640215,
1.6556268733690003
],
[
-2.3047984409484096e-16,
3.7640215,
6.468594126631
],
[
3.1633319999999996,
3.7640215,
2.4064836266310006
],
[
0.8996389674719997,
4.6000558434080006,
4.0621105
],
[
4.062970967472,
2.927987156592,
4.2807272448040816e-16
],
[
5.427025032527999,
2.927987156592,
4.062110500000001
],
[
2.263693032528,
4.6000558434080006,
4.202834045533133e-16
],
[
4.744998,
1.4061932641419999,
2.0310552500000005
],
[
1.5615725151359998,
2.084274209324,
2.2324372606459005e-16
],
[
4.765091484864,
5.443768790676,
6.251124029691313e-16
],
[
1.5816659999999996,
6.121849735858,
2.0310552500000005
],
[
4.724904515136,
5.443768790676,
4.062110500000001
],
[
1.6017594848639998,
2.084274209324,
4.0621105
],
[
1.5816659999999996,
6.121849735858,
6.093165750000001
],
[
4.744998,
1.4061932641419999,
6.093165750000001
]
] |
[
[
6.326664,
0,
3.873964408440395e-16
],
[
-4.609596881896819e-16,
7.528043,
4.609596881896819e-16
],
[
0,
0,
8.124221
]
] |
[
41,
41,
41,
41,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.536504
| 0
| 0.020328
| 53
| 53
|
[
"Fe",
"Nb",
"Te"
] |
mp-8972
|
mp-8972
|
K2TaCuSe4
|
# generated using pymatgen
data_K2TaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03645240
_cell_length_b 12.55419607
_cell_length_c 7.48871514
_cell_angle_alpha 84.91470317
_cell_angle_beta 62.98391137
_cell_angle_gamma 32.10138546
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaCuSe4
_chemical_formula_sum 'K4 Ta2 Cu2 Se8'
_cell_volume 487.42512878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82030600 0.82030600 0.17969400 1
K K1 1 0.17969400 0.17969400 0.82030600 1
K K2 1 0.42969400 0.42969400 0.07030600 1
K K3 1 0.07030600 0.07030600 0.42969400 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
Ta Ta5 1 0.25000000 0.25000000 0.25000000 1
Cu Cu6 1 0.75000000 0.75000000 0.75000000 1
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1
Se Se8 1 0.16544200 0.44822900 0.53858400 1
Se Se9 1 0.40225500 0.71141600 0.80177100 1
Se Se10 1 0.71141600 0.40225500 0.08455800 1
Se Se11 1 0.80177100 0.08455800 0.40225500 1
Se Se12 1 0.53858400 0.84774500 0.16544200 1
Se Se13 1 0.44822900 0.16544200 0.84774500 1
Se Se14 1 0.08455800 0.80177100 0.71141600 1
Se Se15 1 0.84774500 0.53858400 0.44822900 1
|
# generated using pymatgen
data_K2TaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77350800
_cell_length_b 13.81991400
_cell_length_c 24.43558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaCuSe4
_chemical_formula_sum 'K16 Ta8 Cu8 Se32'
_cell_volume 1949.70051617
_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
K K0 1 0.00000000 0.00000000 0.17969400 1.0
K K1 1 0.50000000 0.00000000 0.32030600 1.0
K K2 1 0.25000000 0.25000000 0.07030600 1.0
K K3 1 0.25000000 0.25000000 0.42969400 1.0
K K4 1 0.00000000 0.50000000 0.67969400 1.0
K K5 1 0.50000000 0.50000000 0.82030600 1.0
K K6 1 0.25000000 0.75000000 0.57030600 1.0
K K7 1 0.25000000 0.75000000 0.92969400 1.0
K K8 1 0.50000000 0.00000000 0.67969400 1.0
K K9 1 0.00000000 0.00000000 0.82030600 1.0
K K10 1 0.75000000 0.25000000 0.57030600 1.0
K K11 1 0.75000000 0.25000000 0.92969400 1.0
K K12 1 0.50000000 0.50000000 0.17969400 1.0
K K13 1 0.00000000 0.50000000 0.32030600 1.0
K K14 1 0.75000000 0.75000000 0.07030600 1.0
K K15 1 0.75000000 0.75000000 0.42969400 1.0
Ta Ta16 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta17 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta18 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta19 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta20 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta21 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta22 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu25 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu26 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu27 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu28 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu29 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu30 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu31 1 0.00000000 0.50000000 0.00000000 1.0
Se Se32 1 0.00659350 0.35201300 0.19316450 1.0
Se Se33 1 0.74340650 0.10201300 0.44316450 1.0
Se Se34 1 0.75659350 0.39798700 0.44316450 1.0
Se Se35 1 0.75659350 0.10201300 0.05683550 1.0
Se Se36 1 0.49340650 0.35201300 0.30683550 1.0
Se Se37 1 0.49340650 0.14798700 0.19316450 1.0
Se Se38 1 0.74340650 0.39798700 0.05683550 1.0
Se Se39 1 0.00659350 0.14798700 0.30683550 1.0
Se Se40 1 0.00659350 0.85201300 0.69316450 1.0
Se Se41 1 0.74340650 0.60201300 0.94316450 1.0
Se Se42 1 0.75659350 0.89798700 0.94316450 1.0
Se Se43 1 0.75659350 0.60201300 0.55683550 1.0
Se Se44 1 0.49340650 0.85201300 0.80683550 1.0
Se Se45 1 0.49340650 0.64798700 0.69316450 1.0
Se Se46 1 0.74340650 0.89798700 0.55683550 1.0
Se Se47 1 0.00659350 0.64798700 0.80683550 1.0
Se Se48 1 0.50659350 0.35201300 0.69316450 1.0
Se Se49 1 0.24340650 0.10201300 0.94316450 1.0
Se Se50 1 0.25659350 0.39798700 0.94316450 1.0
Se Se51 1 0.25659350 0.10201300 0.55683550 1.0
Se Se52 1 0.99340650 0.35201300 0.80683550 1.0
Se Se53 1 0.99340650 0.14798700 0.69316450 1.0
Se Se54 1 0.24340650 0.39798700 0.55683550 1.0
Se Se55 1 0.50659350 0.14798700 0.80683550 1.0
Se Se56 1 0.50659350 0.85201300 0.19316450 1.0
Se Se57 1 0.24340650 0.60201300 0.44316450 1.0
Se Se58 1 0.25659350 0.89798700 0.44316450 1.0
Se Se59 1 0.25659350 0.60201300 0.05683550 1.0
Se Se60 1 0.99340650 0.85201300 0.30683550 1.0
Se Se61 1 0.99340650 0.64798700 0.19316450 1.0
Se Se62 1 0.24340650 0.89798700 0.05683550 1.0
Se Se63 1 0.50659350 0.64798700 0.30683550 1.0
|
[
[
4.609136304212869,
0,
5.600849103960496
],
[
1.0096648556139143,
7.671593361965379e-16,
8.280926778585723
],
[
6.628466013246854,
3.454978500628525,
3.331408557800405
],
[
4.609136302019026,
3.454978500628525,
11.877947136095408
],
[
0,
0,
0
],
[
5.61880115763294,
3.454978500628525,
7.604677846947905
],
[
2.809400577719549,
3.4549785006285263,
6.940887939541408
],
[
2.8094005799133916,
7.671593361965379e-16,
0.6637899074064976
],
[
1.6870000965300715,
2.0451676134900554,
5.248645230385316
],
[
7.379896385057648,
5.50014611411858,
12.870829872351157
],
[
1.6870000969335097,
1.4098108871384711,
11.52574326457038
],
[
3.857705927610951,
5.50014611411858,
2.338525819494499
],
[
3.9318010606994283,
2.0451676134900554,
8.633130650110752
],
[
4.5704958055476945,
4.864789387766997,
5.929941931396503
],
[
3.931801061102868,
1.409810887138472,
2.356032616562592
],
[
6.667106507927779,
4.864789387766997,
9.27941376108606
]
] |
[
[
5.618801159826782,
0,
1.327579814812995
],
[
2.809400575525706,
6.90995700125705,
0.6637899039430958
],
[
0,
0,
12.554196067733223
]
] |
[
19,
19,
19,
19,
73,
73,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.188994
| 2.0545
| 0
| 70
| 70
|
[
"Cu",
"K",
"Se",
"Ta"
] |
mp-1212407
|
mp-1212407
|
HfBi
|
# generated using pymatgen
data_HfBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76893677
_cell_length_b 5.76893677
_cell_length_c 14.35201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.07879347
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBi
_chemical_formula_sum 'Hf6 Bi6'
_cell_volume 300.08034302
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.59909800 0.40090200 0.25000000 1
Hf Hf1 1 0.40090200 0.59909800 0.75000000 1
Hf Hf2 1 0.93061600 0.06938400 0.11055700 1
Hf Hf3 1 0.06938400 0.93061600 0.88944300 1
Hf Hf4 1 0.06938400 0.93061600 0.61055700 1
Hf Hf5 1 0.93061600 0.06938400 0.38944300 1
Bi Bi6 1 0.31558700 0.68441300 0.25000000 1
Bi Bi7 1 0.68441300 0.31558700 0.75000000 1
Bi Bi8 1 0.64204200 0.35795800 0.04987400 1
Bi Bi9 1 0.35795800 0.64204200 0.95012600 1
Bi Bi10 1 0.35795800 0.64204200 0.54987400 1
Bi Bi11 1 0.64204200 0.35795800 0.45012600 1
|
# generated using pymatgen
data_HfBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84394200
_cell_length_b 10.87872399
_cell_length_c 14.35201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBi
_chemical_formula_sum 'Hf12 Bi12'
_cell_volume 600.16068534
_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
Hf Hf0 1 0.00000000 0.40090200 0.75000000 1.0
Hf Hf1 1 0.50000000 0.09909800 0.25000000 1.0
Hf Hf2 1 0.00000000 0.06938400 0.61055700 1.0
Hf Hf3 1 0.50000000 0.43061600 0.38944300 1.0
Hf Hf4 1 0.50000000 0.43061600 0.11055700 1.0
Hf Hf5 1 0.00000000 0.06938400 0.88944300 1.0
Hf Hf6 1 0.50000000 0.90090200 0.75000000 1.0
Hf Hf7 1 0.00000000 0.59909800 0.25000000 1.0
Hf Hf8 1 0.50000000 0.56938400 0.61055700 1.0
Hf Hf9 1 0.00000000 0.93061600 0.38944300 1.0
Hf Hf10 1 0.00000000 0.93061600 0.11055700 1.0
Hf Hf11 1 0.50000000 0.56938400 0.88944300 1.0
Bi Bi12 1 0.50000000 0.18441300 0.75000000 1.0
Bi Bi13 1 0.00000000 0.31558700 0.25000000 1.0
Bi Bi14 1 0.00000000 0.35795800 0.54987400 1.0
Bi Bi15 1 0.50000000 0.14204200 0.45012600 1.0
Bi Bi16 1 0.50000000 0.14204200 0.04987400 1.0
Bi Bi17 1 0.00000000 0.35795800 0.95012600 1.0
Bi Bi18 1 0.00000000 0.68441300 0.75000000 1.0
Bi Bi19 1 0.50000000 0.81558700 0.25000000 1.0
Bi Bi20 1 0.50000000 0.85795800 0.54987400 1.0
Bi Bi21 1 0.00000000 0.64204200 0.45012600 1.0
Bi Bi22 1 0.00000000 0.64204200 0.04987400 1.0
Bi Bi23 1 0.50000000 0.85795800 0.95012600 1.0
|
[
[
5.446598236967556e-16,
4.36130220677813,
10.76400825
],
[
1.9219709987435283,
1.0780597903909164,
3.5880027500000007
],
[
4.757794018987819e-16,
0.7548093856231542,
12.765295719872999
],
[
1.921970998743528,
4.684552611545892,
1.586715280127003
],
[
1.921970998743528,
4.684552611545892,
5.589290219873003
],
[
4.757794018987819e-16,
0.7548093856231542,
8.762720780127
],
[
1.9219709987435274,
2.0061781279678708,
10.76400825
],
[
4.806367438777175e-16,
3.4331838692011756,
3.5880027500000002
],
[
6.040841996042239e-16,
3.8941262835652752,
13.636218803386
],
[
1.9219709987435276,
1.5452357136037715,
0.7157921966140004
],
[
1.9219709987435276,
1.5452357136037715,
6.460213303386001
],
[
6.040841996042239e-16,
3.8941262835652752,
7.891797696614
]
] |
[
[
3.8439419974870552,
0,
1.0889001453532791e-15
],
[
-1.9219709987435274,
5.439361997169047,
3.5324549749319853e-16
],
[
0,
0,
14.352011
]
] |
[
72,
72,
72,
72,
72,
72,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.173121
| 0
| 0
| 63
| 63
|
[
"Bi",
"Hf"
] |
mp-9586
|
mp-9586
|
NbSnS2
|
# generated using pymatgen
data_NbSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35743028
_cell_length_b 3.35743028
_cell_length_c 17.58302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000561
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSnS2
_chemical_formula_sum 'Nb2 Sn2 S4'
_cell_volume 171.64782573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666700 0.33333300 0.75000000 1
Nb Nb1 1 0.33333300 0.66666700 0.25000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.00000000 0.33892600 1
S S5 1 0.00000000 0.00000000 0.83892600 1
S S6 1 0.00000000 0.00000000 0.16107400 1
S S7 1 0.00000000 0.00000000 0.66107400 1
|
# generated using pymatgen
data_NbSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35743028
_cell_length_b 3.35743028
_cell_length_c 17.58302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSnS2
_chemical_formula_sum 'Nb2 Sn2 S4'
_cell_volume 171.64783497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666667 0.33333333 0.75000000 1.0
Nb Nb1 1 0.33333333 0.66666667 0.25000000 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.00000000 0.00000000 0.33892600 1.0
S S5 1 0.00000000 0.00000000 0.83892600 1.0
S S6 1 0.00000000 0.00000000 0.16107400 1.0
S S7 1 0.00000000 0.00000000 0.66107400 1.0
|
[
[
-7.903836842536332e-16,
1.9384133307327274,
4.395757250000001
],
[
1.6787149976531461,
0.9692066653663636,
13.18727175
],
[
0,
0,
0
],
[
0,
0,
8.7915145
],
[
0,
0,
11.623683313146
],
[
0,
0,
2.832168813146001
],
[
0,
0,
14.750860186854
],
[
0,
0,
5.959345686853999
]
] |
[
[
3.3574299953062927,
0,
9.510825117268938e-16
],
[
-1.678714997653147,
2.9076199960990907,
2.0558331228812012e-16
],
[
0,
0,
17.583029
]
] |
[
41,
41,
50,
50,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.108898
| 0
| 0
| 194
| 194
|
[
"Nb",
"Sn",
"S"
] |
mp-1223512
|
mp-1223512
|
KMg3AlSi3(O5F)2
|
# generated using pymatgen
data_KMg3AlSi3(O5F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36457500
_cell_length_b 5.36400826
_cell_length_c 10.36830850
_cell_angle_alpha 85.27290350
_cell_angle_beta 99.92957531
_cell_angle_gamma 119.96465557
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3AlSi3(O5F)2
_chemical_formula_sum 'K1 Mg3 Al1 Si3 O10 F2'
_cell_volume 254.60034829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48956800 0.00086900 0.96800200 1
Mg Mg1 1 0.33185600 0.65891900 0.50558200 1
Mg Mg2 1 0.67356600 0.33719600 0.50483500 1
Mg Mg3 1 0.99585800 0.00054400 0.50486500 1
Al Al4 1 0.09122900 0.33350600 0.77339500 1
Si Si5 1 0.75917900 0.66644200 0.77751700 1
Si Si6 1 0.91064900 0.66887400 0.23035700 1
Si Si7 1 0.24663500 0.33511000 0.23041800 1
O O8 1 0.99862700 0.98861500 0.83367900 1
O O9 1 0.04643100 0.00143800 0.17204500 1
O O10 1 0.03269100 0.33305400 0.60056200 1
O O11 1 0.70375200 0.66564600 0.61288400 1
O O12 1 0.95950500 0.66924300 0.38938700 1
O O13 1 0.30221200 0.33456200 0.38942400 1
O O14 1 0.87971500 0.44776500 0.83415400 1
O O15 1 0.45770600 0.56604800 0.83379400 1
O O16 1 0.07208100 0.51381400 0.17437600 1
O O17 1 0.55822800 0.48840900 0.17063200 1
F F18 1 0.36382900 0.00083800 0.59311000 1
F F19 1 0.62668400 0.98910700 0.40098200 1
|
# generated using pymatgen
data_KMg3AlSi3(O5F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36457500
_cell_length_b 5.36400826
_cell_length_c 10.36830850
_cell_angle_alpha 85.27290350
_cell_angle_beta 99.92957531
_cell_angle_gamma 119.96465557
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg3AlSi3(O5F)2
_chemical_formula_sum 'K1 Mg3 Al1 Si3 O10 F2'
_cell_volume 254.60034845
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48956800 0.00086900 0.96800200 1.0
Mg Mg1 1 0.33185600 0.65891900 0.50558200 1.0
Mg Mg2 1 0.67356600 0.33719600 0.50483500 1.0
Mg Mg3 1 0.99585800 0.00054400 0.50486500 1.0
Al Al4 1 0.09122900 0.33350600 0.77339500 1.0
Si Si5 1 0.75917900 0.66644200 0.77751700 1.0
Si Si6 1 0.91064900 0.66887400 0.23035700 1.0
Si Si7 1 0.24663500 0.33511000 0.23041800 1.0
O O8 1 0.99862700 0.98861500 0.83367900 1.0
O O9 1 0.04643100 0.00143800 0.17204500 1.0
O O10 1 0.03269100 0.33305400 0.60056200 1.0
O O11 1 0.70375200 0.66564600 0.61288400 1.0
O O12 1 0.95950500 0.66924300 0.38938700 1.0
O O13 1 0.30221200 0.33456200 0.38942400 1.0
O O14 1 0.87971500 0.44776500 0.83415400 1.0
O O15 1 0.45770600 0.56604800 0.83379400 1.0
O O16 1 0.07208100 0.51381400 0.17437600 1.0
O O17 1 0.55822800 0.48840900 0.17063200 1.0
F F18 1 0.36382900 0.00083800 0.59311000 1.0
F F19 1 0.62668400 0.98910700 0.40098200 1.0
|
[
[
1.337930805371501,
2.3446568900799707,
10.509104828838675
],
[
5.267665124210518,
3.0691030992680552,
6.151372821172023
],
[
2.655239046412571,
1.499466583710201,
5.685310690063973
],
[
0.013727298785895306,
0.019026175550731397,
5.238668119414949
],
[
4.156619585231094,
4.174417330133818,
9.006885823370977
],
[
4.191682684387589,
1.1062053651141552,
8.578907326769132
],
[
3.8090329733981774,
0.4104316300418775,
2.7667407288022092
],
[
3.7592624657573954,
3.4605636754652864,
3.23408283113244
],
[
5.2884875855141935,
0.006306841871354931,
9.082125477548805
],
[
2.4984784699945606,
4.380195845904386,
2.666554419927244
],
[
4.307108794437599,
4.4433101993730135,
7.268850984771205
],
[
4.332206793992882,
1.36080793205052,
6.922862709712459
],
[
3.683390150830429,
0.18601279066318,
4.370581491175177
],
[
3.611161840198718,
3.2052720872028453,
4.831052106915319
],
[
2.7078385719548472,
0.5525262013809272,
8.957969351591546
],
[
4.4424694836463985,
2.4910142066896817,
9.396904655805427
],
[
5.170519331759383,
4.262373199145266,
2.893489588403143
],
[
3.76485907047545,
2.0292688617571173,
2.393728055540993
],
[
1.6662044578101212,
2.9222359068770474,
6.738410620019748
],
[
6.262659744200517,
1.7148179024377277,
4.940074459650827
]
] |
[
[
5.345762718665594,
0,
0.44204702133738644
],
[
2.612072396654169,
4.593475507178176,
0.925054317441172
],
[
0,
0,
10.3683085
]
] |
[
19,
12,
12,
12,
13,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -3.329463
| 0
| 0
| 1
| 1
|
[
"Al",
"F",
"K",
"Mg",
"O",
"Si"
] |
mp-777547
|
mp-777547
|
Li2VPHO5
|
# generated using pymatgen
data_Li2VPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39541700
_cell_length_b 5.59800283
_cell_length_c 7.72747880
_cell_angle_alpha 108.39463079
_cell_angle_beta 108.84468729
_cell_angle_gamma 94.12203239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VPHO5
_chemical_formula_sum 'Li4 V2 P2 H2 O10'
_cell_volume 205.63753754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46587400 0.13039300 0.83238600 1
Li Li1 1 0.79365500 0.42582300 0.80088300 1
Li Li2 1 0.20634500 0.57417700 0.19911700 1
Li Li3 1 0.53412600 0.86960700 0.16761400 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
P P6 1 0.66893100 0.37479700 0.22883800 1
P P7 1 0.33106900 0.62520300 0.77116200 1
H H8 1 0.33949100 0.07687600 0.35870800 1
H H9 1 0.66050900 0.92312400 0.64129200 1
O O10 1 0.81627500 0.06141100 0.72415000 1
O O11 1 0.73025400 0.22161800 0.36751700 1
O O12 1 0.33289600 0.33805700 0.66877100 1
O O13 1 0.37939100 0.25314600 0.07276400 1
O O14 1 0.86154800 0.35115900 0.11350900 1
O O15 1 0.13845200 0.64884100 0.88649100 1
O O16 1 0.62060900 0.74685400 0.92723600 1
O O17 1 0.66710400 0.66194300 0.33122900 1
O O18 1 0.26974600 0.77838200 0.63248300 1
O O19 1 0.18372500 0.93858900 0.27585000 1
|
# generated using pymatgen
data_Li2VPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39541700
_cell_length_b 5.59800283
_cell_length_c 7.72747880
_cell_angle_alpha 108.39463079
_cell_angle_beta 108.84468729
_cell_angle_gamma 94.12203239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VPHO5
_chemical_formula_sum 'Li4 V2 P2 H2 O10'
_cell_volume 205.63753763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46587400 0.13039300 0.83238600 1.0
Li Li1 1 0.79365500 0.42582300 0.80088300 1.0
Li Li2 1 0.20634500 0.57417700 0.19911700 1.0
Li Li3 1 0.53412600 0.86960700 0.16761400 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.66893100 0.37479700 0.22883800 1.0
P P7 1 0.33106900 0.62520300 0.77116200 1.0
H H8 1 0.33949100 0.07687600 0.35870800 1.0
H H9 1 0.66050900 0.92312400 0.64129200 1.0
O O10 1 0.81627500 0.06141100 0.72415000 1.0
O O11 1 0.73025400 0.22161800 0.36751700 1.0
O O12 1 0.33289600 0.33805700 0.66877100 1.0
O O13 1 0.37939100 0.25314600 0.07276400 1.0
O O14 1 0.86154800 0.35115900 0.11350900 1.0
O O15 1 0.13845200 0.64884100 0.88649100 1.0
O O16 1 0.62060900 0.74685400 0.92723600 1.0
O O17 1 0.66710400 0.66194300 0.33122900 1.0
O O18 1 0.26974600 0.77838200 0.63248300 1.0
O O19 1 0.18372500 0.93858900 0.27585000 1.0
|
[
[
2.244795130528222,
0.6795480844898251,
5.390007432076887
],
[
3.6147861342593606,
2.2191927786131984,
4.0534523268917155
],
[
0.46333731125861455,
2.9923452985061645,
0.16477917133326567
],
[
1.8333283149897535,
4.531989992629538,
-1.1717759338519058
],
[
0,
0,
3.8637394
],
[
0,
0,
0
],
[
3.0303783552509747,
1.9532688366901056,
-0.059513913113211955
],
[
1.0477450902670014,
3.2582692404292564,
4.277745411338193
],
[
1.6544771125959037,
0.4006422012166281,
2.0444616738087262
],
[
2.4236463329220714,
4.810895875902734,
2.1737698244162553
],
[
4.10493561629261,
0.3200457648539772,
4.064815035878761
],
[
3.500987705020446,
1.1549706455750388,
1.175846707744653
],
[
1.3522850286870165,
1.7617969277367402,
3.990582395136573
],
[
1.6769940977720612,
1.319280018070458,
-0.5460819723558255
],
[
4.038223080108899,
1.8300784996231583,
-1.2446411567663511
],
[
0.03990036540907572,
3.381459577496204,
5.462872654991332
],
[
2.401129347745914,
3.8922580590489044,
4.764313470580807
],
[
2.7258384168309595,
3.4497411493826218,
0.22764910308840805
],
[
0.5771357404975294,
4.056567431544324,
3.042384790480328
],
[
-0.026812170774634825,
4.8914923122653855,
0.15341646234621997
]
] |
[
[
5.106209830353422,
0,
-1.742740879273529
],
[
-1.028086384835447,
5.2115380771193625,
-1.7665064225014897
],
[
0,
0,
7.7274788
]
] |
[
3,
3,
3,
3,
23,
23,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.373816
| 2.6784
| 0.078847
| 2
| 2
|
[
"H",
"Li",
"O",
"P",
"V"
] |
mp-1521910
|
mp-1521910
|
SrEuNbVO6
|
# generated using pymatgen
data_SrEuNbVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67592072
_cell_length_b 5.67592072
_cell_length_c 5.67592072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuNbVO6
_chemical_formula_sum 'Sr1 Eu1 Nb1 V1 O6'
_cell_volume 129.29864214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Nb Nb2 1 0.00000000 -0.00000000 0.00000000 1
V V3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75029215 0.24970785 0.24970785 1
O O5 1 0.24970785 0.75029215 0.75029215 1
O O6 1 0.75029215 0.24970785 0.75029215 1
O O7 1 0.24970785 0.75029215 0.24970785 1
O O8 1 0.75029215 0.75029215 0.24970785 1
O O9 1 0.24970785 0.24970785 0.75029215 1
|
# generated using pymatgen
data_SrEuNbVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02696406
_cell_length_b 8.02696406
_cell_length_c 8.02696406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuNbVO6
_chemical_formula_sum 'Sr4 Eu4 Nb4 V4 O24'
_cell_volume 517.19456881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 1.0
V V12 1 0.00000000 0.00000000 0.50000000 1.0
V V13 1 0.00000000 0.50000000 0.00000000 1.0
V V14 1 0.50000000 0.00000000 0.00000000 1.0
V V15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.24970785 1.0
O O17 1 0.00000000 0.00000000 0.75029215 1.0
O O18 1 0.00000000 0.74970785 0.50000000 1.0
O O19 1 0.00000000 0.25029215 0.50000000 1.0
O O20 1 0.75029215 0.00000000 0.00000000 1.0
O O21 1 0.74970785 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74970785 1.0
O O23 1 0.00000000 0.50000000 0.25029215 1.0
O O24 1 0.00000000 0.24970785 0.00000000 1.0
O O25 1 0.00000000 0.75029215 0.00000000 1.0
O O26 1 0.75029215 0.50000000 0.50000000 1.0
O O27 1 0.74970785 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74970785 1.0
O O29 1 0.50000000 0.00000000 0.25029215 1.0
O O30 1 0.50000000 0.74970785 0.00000000 1.0
O O31 1 0.50000000 0.25029215 0.00000000 1.0
O O32 1 0.25029215 0.00000000 0.50000000 1.0
O O33 1 0.24970785 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24970785 1.0
O O35 1 0.50000000 0.50000000 0.75029215 1.0
O O36 1 0.50000000 0.24970785 0.50000000 1.0
O O37 1 0.50000000 0.75029215 0.50000000 1.0
O O38 1 0.25029215 0.50000000 0.00000000 1.0
O O39 1 0.24970785 0.50000000 0.50000000 1.0
|
[
[
4.9154915333864615,
3.475777396122627,
8.51388108
],
[
1.6384971777954869,
1.1585924653742081,
2.8379603599999994
],
[
0,
0,
0
],
[
3.2769943555909746,
2.3171849307484176,
5.675920720000001
],
[
2.4567883927922445,
3.4771313272776636,
4.255282319761653
],
[
4.097200318389705,
1.1572385342191722,
7.096559120238347
],
[
4.097200318389705,
1.1572385342191722,
4.255282319761653
],
[
2.4567883927922445,
3.4771313272776636,
7.096559120238347
],
[
4.917406281188434,
3.477131327277663,
5.675920720000001
],
[
1.6365824299935154,
1.1572385342191722,
5.67592072
]
] |
[
[
4.915491533386462,
0,
2.8379603600000007
],
[
1.6384971777954862,
4.634369861496837,
2.8379603600000003
],
[
0,
0,
5.67592072
]
] |
[
38,
63,
41,
23,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.093694
| 0
| 0.010711
| 216
| 216
|
[
"Eu",
"Nb",
"O",
"Sr",
"V"
] |
mp-6528
|
mp-6528
|
Cs2NaAlF6
|
# generated using pymatgen
data_Cs2NaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75842515
_cell_length_b 10.75842515
_cell_length_c 10.75842512
_cell_angle_alpha 33.92177672
_cell_angle_beta 33.92177672
_cell_angle_gamma 33.92177364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAlF6
_chemical_formula_sum 'Cs4 Na2 Al2 F12'
_cell_volume 345.63142968
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21946800 0.21946800 0.21946800 1
Cs Cs1 1 0.78053200 0.78053200 0.78053200 1
Cs Cs2 1 0.62814000 0.62814000 0.62814000 1
Cs Cs3 1 0.37186000 0.37186000 0.37186000 1
Na Na4 1 0.90210300 0.90210300 0.90210300 1
Na Na5 1 0.09789700 0.09789700 0.09789700 1
Al Al6 1 0.00000000 0.00000000 0.00000000 1
Al Al7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.74620400 0.32470000 0.32470000 1
F F9 1 0.67530000 0.67530000 0.25379600 1
F F10 1 0.67530000 0.25379600 0.67530000 1
F F11 1 0.32470000 0.74620400 0.32470000 1
F F12 1 0.69113200 0.10017200 0.10017200 1
F F13 1 0.10017200 0.10017200 0.69113200 1
F F14 1 0.10017200 0.69113200 0.10017200 1
F F15 1 0.32470000 0.32470000 0.74620400 1
F F16 1 0.30886800 0.89982800 0.89982800 1
F F17 1 0.89982800 0.89982800 0.30886800 1
F F18 1 0.89982800 0.30886800 0.89982800 1
F F19 1 0.25379600 0.67530000 0.67530000 1
|
# generated using pymatgen
data_Cs2NaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27687027
_cell_length_b 6.27687027
_cell_length_c 30.38907861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAlF6
_chemical_formula_sum 'Cs12 Na6 Al6 F36'
_cell_volume 1036.89425913
_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
Cs Cs0 1 0.33333333 0.66666667 0.88613467 1.0
Cs Cs1 1 0.00000000 0.00000000 0.78053200 1.0
Cs Cs2 1 0.66666667 0.33333333 0.96147333 1.0
Cs Cs3 1 0.66666667 0.33333333 0.70519333 1.0
Cs Cs4 1 0.00000000 0.00000000 0.21946800 1.0
Cs Cs5 1 0.66666667 0.33333333 0.11386533 1.0
Cs Cs6 1 0.33333333 0.66666667 0.29480667 1.0
Cs Cs7 1 0.33333333 0.66666667 0.03852667 1.0
Cs Cs8 1 0.66666667 0.33333333 0.55280133 1.0
Cs Cs9 1 0.33333333 0.66666667 0.44719867 1.0
Cs Cs10 1 0.00000000 0.00000000 0.62814000 1.0
Cs Cs11 1 0.00000000 0.00000000 0.37186000 1.0
Na Na12 1 0.00000000 0.00000000 0.90210300 1.0
Na Na13 1 0.33333333 0.66666667 0.76456367 1.0
Na Na14 1 0.66666667 0.33333333 0.23543633 1.0
Na Na15 1 0.00000000 0.00000000 0.09789700 1.0
Na Na16 1 0.33333333 0.66666667 0.56876967 1.0
Na Na17 1 0.66666667 0.33333333 0.43123033 1.0
Al Al18 1 0.00000000 0.00000000 0.00000000 1.0
Al Al19 1 0.66666667 0.33333333 0.83333333 1.0
Al Al20 1 0.66666667 0.33333333 0.33333333 1.0
Al Al21 1 0.33333333 0.66666667 0.16666667 1.0
Al Al22 1 0.33333333 0.66666667 0.66666667 1.0
Al Al23 1 1.00000000 1.00000000 0.50000000 1.0
F F24 1 0.94766933 0.47383467 0.79853467 1.0
F F25 1 0.80716800 0.61433600 0.86813200 1.0
F F26 1 0.80716800 0.19283200 0.86813200 1.0
F F27 1 0.52616533 0.47383467 0.79853467 1.0
F F28 1 0.72730667 0.86365333 0.96382533 1.0
F F29 1 0.13634667 0.27269333 0.96382533 1.0
F F30 1 0.13634667 0.86365333 0.96382533 1.0
F F31 1 0.52616533 0.05233067 0.79853467 1.0
F F32 1 0.60602667 0.80301333 0.70284133 1.0
F F33 1 0.19698667 0.39397333 0.70284133 1.0
F F34 1 0.19698667 0.80301333 0.70284133 1.0
F F35 1 0.38566400 0.19283200 0.86813200 1.0
F F36 1 0.61433600 0.80716800 0.13186800 1.0
F F37 1 0.47383467 0.94766933 0.20146533 1.0
F F38 1 0.47383467 0.52616533 0.20146533 1.0
F F39 1 0.19283200 0.80716800 0.13186800 1.0
F F40 1 0.39397333 0.19698667 0.29715867 1.0
F F41 1 0.80301333 0.60602667 0.29715867 1.0
F F42 1 0.80301333 0.19698667 0.29715867 1.0
F F43 1 0.19283200 0.38566400 0.13186800 1.0
F F44 1 0.27269333 0.13634667 0.03617467 1.0
F F45 1 0.86365333 0.72730667 0.03617467 1.0
F F46 1 0.86365333 0.13634667 0.03617467 1.0
F F47 1 0.05233067 0.52616533 0.20146533 1.0
F F48 1 0.28100267 0.14050133 0.46520133 1.0
F F49 1 0.14050133 0.28100267 0.53479867 1.0
F F50 1 0.14050133 0.85949867 0.53479867 1.0
F F51 1 0.85949867 0.14050133 0.46520133 1.0
F F52 1 0.06064000 0.53032000 0.63049200 1.0
F F53 1 0.46968000 0.93936000 0.63049200 1.0
F F54 1 0.46968000 0.53032000 0.63049200 1.0
F F55 1 0.85949867 0.71899733 0.46520133 1.0
F F56 1 0.93936000 0.46968000 0.36950800 1.0
F F57 1 0.53032000 0.06064000 0.36950800 1.0
F F58 1 0.53032000 0.46968000 0.36950800 1.0
F F59 1 0.71899733 0.85949867 0.53479867 1.0
|
[
[
1.9151992885306492,
1.1743720803935063,
4.4787625104649225
],
[
6.811354416477139,
4.176622508309658,
9.941825308303926
],
[
5.481497444263592,
3.361173740948005,
3.5438096529742613
],
[
3.245056260744197,
1.9898208477551589,
10.876778165794583
],
[
7.87225027694864,
4.8271482714528915,
6.463300588965397
],
[
0.8543034280591474,
0.5238463172502736,
7.9572872298034545
],
[
0,
0,
0
],
[
4.363276852503894,
2.6754972943515822,
7.210293909384424
],
[
3.9811414343570144,
3.9929335660686562,
8.463261450208698
],
[
5.893041716991759,
3.6135266457512465,
6.729134481651083
],
[
3.3623938704571428,
3.613526645751247,
5.957326368560151
],
[
5.364159834550645,
1.737467942951917,
8.463261450208698
],
[
2.483163838520165,
3.698243592079595,
2.616489323816172
],
[
0.8741563377380401,
0.5360198299395733,
1.5343934895839535
],
[
4.422193014467317,
0.5360198299395735,
2.6164893238161726
],
[
2.8335119880160287,
1.7374679429519175,
7.691453337117766
],
[
6.243389866487623,
1.6527509966235683,
11.804098494952678
],
[
7.852397367269749,
4.814974758763591,
12.886194329184898
],
[
4.30436069054047,
4.81497475876359,
11.804098494952674
],
[
4.745412270650774,
1.3580610226345087,
5.957326368560149
]
] |
[
[
6.0038525056336765,
0,
1.8310813493844234
],
[
2.722701199374112,
5.3509945887031645,
1.8310813493844234
],
[
0,
0,
10.75842512
]
] |
[
55,
55,
55,
55,
11,
11,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.413595
| 6.7438
| 0
| 166
| 166
|
[
"Al",
"Cs",
"F",
"Na"
] |
mp-14447
|
mp-14447
|
Ba2SiSe4
|
# generated using pymatgen
data_Ba2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12572800
_cell_length_b 7.07032900
_cell_length_c 9.30405178
_cell_angle_alpha 71.59136806
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SiSe4
_chemical_formula_sum 'Ba4 Si2 Se8'
_cell_volume 444.76302897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.71843400 0.07289300 1
Ba Ba1 1 0.25000000 0.28156600 0.92710700 1
Ba Ba2 1 0.75000000 0.78466300 0.54438200 1
Ba Ba3 1 0.25000000 0.21533700 0.45561800 1
Si Si4 1 0.75000000 0.20512700 0.71113100 1
Si Si5 1 0.25000000 0.79487300 0.28886900 1
Se Se6 1 0.00361900 0.99715200 0.77159500 1
Se Se7 1 0.50361900 0.00284800 0.22840500 1
Se Se8 1 0.25000000 0.64250300 0.54647200 1
Se Se9 1 0.75000000 0.35749700 0.45352800 1
Se Se10 1 0.25000000 0.58929600 0.14021700 1
Se Se11 1 0.75000000 0.41070400 0.85978300 1
Se Se12 1 0.49638100 0.99715200 0.77159500 1
Se Se13 1 0.99638100 0.00284800 0.22840500 1
|
# generated using pymatgen
data_Ba2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07032900
_cell_length_b 7.12572800
_cell_length_c 9.30405178
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.40863194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SiSe4
_chemical_formula_sum 'Ba4 Si2 Se8'
_cell_volume 444.76302881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71843400 0.25000000 0.92710700 1.0
Ba Ba1 1 0.28156600 0.75000000 0.07289300 1.0
Ba Ba2 1 0.78466300 0.25000000 0.45561800 1.0
Ba Ba3 1 0.21533700 0.75000000 0.54438200 1.0
Si Si4 1 0.20512700 0.25000000 0.28886900 1.0
Si Si5 1 0.79487300 0.75000000 0.71113100 1.0
Se Se6 1 0.99715200 0.99638100 0.22840500 1.0
Se Se7 1 0.00284800 0.49638100 0.77159500 1.0
Se Se8 1 0.64250300 0.75000000 0.45352800 1.0
Se Se9 1 0.35749700 0.25000000 0.54647200 1.0
Se Se10 1 0.58929600 0.75000000 0.85978300 1.0
Se Se11 1 0.41070400 0.25000000 0.14021700 1.0
Se Se12 1 0.99715200 0.50361900 0.22840500 1.0
Se Se13 1 0.00284800 0.00361900 0.77159500 1.0
|
[
[
4.819635525825361,
5.344296,
7.021765689677209
],
[
1.8888937556749028,
1.781432,
0.04953284656866615
],
[
5.26393471160984,
5.344296,
2.487134605396197
],
[
1.4445945698904223,
1.781432,
4.584163930849678
],
[
1.3761004859263044,
5.344296,
2.2296541590052685
],
[
5.33242879557396,
1.781432,
4.841644377240608
],
[
6.689423390106551,
0.025788009632,
-0.10130241570501253
],
[
0.019105891393712528,
3.5886520096320003,
7.172600951950889
],
[
4.3102501889517635,
1.781432,
2.785097338308084
],
[
2.3982790925484996,
5.344296,
4.2862011979377925
],
[
3.953309471470979,
1.781432,
6.683712996032409
],
[
2.7552198100292835,
5.344296,
0.3875855402134677
],
[
6.689423390106551,
3.537075990368,
-0.10130241570501253
],
[
0.019105891393712313,
7.099939990367999,
7.172600951950889
]
] |
[
[
6.708529281500263,
0,
-2.2327532437541247
],
[
-4.3632499933973352e-16,
7.125728,
4.3632499933973352e-16
],
[
0,
0,
9.30405178
]
] |
[
56,
56,
56,
56,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.724804
| 2.2784
| 0
| 11
| 11
|
[
"Ba",
"Se",
"Si"
] |
mp-761288
|
mp-761288
|
MnBO3
|
# generated using pymatgen
data_MnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66533687
_cell_length_b 5.66534183
_cell_length_c 5.66533696
_cell_angle_alpha 48.97987158
_cell_angle_beta 48.97983222
_cell_angle_gamma 48.97986325
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBO3
_chemical_formula_sum 'Mn2 B2 O6'
_cell_volume 95.03448356
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.24999800 0.24999800 0.24999800 1
B B3 1 0.75000200 0.75000200 0.75000200 1
O O4 1 0.25000900 0.95472200 0.54526200 1
O O5 1 0.04527900 0.45473900 0.74999100 1
O O6 1 0.45473900 0.74999100 0.04527800 1
O O7 1 0.54526100 0.25000900 0.95472200 1
O O8 1 0.95472100 0.54526100 0.25000900 1
O O9 1 0.74999100 0.04527800 0.45473800 1
|
# generated using pymatgen
data_MnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69694439
_cell_length_b 4.69694439
_cell_length_c 14.92249099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBO3
_chemical_formula_sum 'Mn6 B6 O18'
_cell_volume 285.10366081
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn2 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.33333333 0.66666667 0.66666667 1.0
Mn Mn5 1 0.66666667 0.33333333 0.83333333 1.0
B B6 1 0.00000000 0.00000000 0.25000000 1.0
B B7 1 0.66666667 0.33333333 0.08333333 1.0
B B8 1 0.66666667 0.33333333 0.58333333 1.0
B B9 1 0.33333333 0.66666667 0.41666667 1.0
B B10 1 0.33333333 0.66666667 0.91666667 1.0
B B11 1 0.00000000 0.00000000 0.75000000 1.0
O O12 1 0.00000000 0.70473000 0.25000000 1.0
O O13 1 0.96193667 0.33333333 0.08333333 1.0
O O14 1 0.37139667 0.03806333 0.08333333 1.0
O O15 1 0.29527000 0.29527000 0.25000000 1.0
O O16 1 0.70473000 0.00000000 0.25000000 1.0
O O17 1 0.66666667 0.62860333 0.08333333 1.0
O O18 1 0.66666667 0.03806333 0.58333333 1.0
O O19 1 0.62860333 0.66666667 0.41666667 1.0
O O20 1 0.03806333 0.37139667 0.41666667 1.0
O O21 1 0.96193667 0.62860333 0.58333333 1.0
O O22 1 0.37139667 0.33333333 0.58333333 1.0
O O23 1 0.33333333 0.96193667 0.41666667 1.0
O O24 1 0.33333333 0.37139667 0.91666667 1.0
O O25 1 0.29527000 0.00000000 0.75000000 1.0
O O26 1 0.70473000 0.70473000 0.75000000 1.0
O O27 1 0.62860333 0.96193667 0.91666667 1.0
O O28 1 0.03806333 0.66666667 0.91666667 1.0
O O29 1 0.00000000 0.29527000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.984058495412211,
1.962240204428739,
4.779705089114338
],
[
1.4920173114721238,
0.9811122532535519,
2.3898787484324924
],
[
4.4760996793522985,
2.9433681556039266,
7.1695314297961845
],
[
4.504295348624336,
0.9811554225380495,
3.762029146079589
],
[
2.0204187215572547,
0.17769654843265786,
5.222505017867458
],
[
3.9759553134443513,
1.7846142966434408,
6.594610764304775
],
[
1.9921616773800703,
2.1398661122140368,
2.9647994139238993
],
[
3.947698269267167,
3.746783860424821,
4.336905160361217
],
[
1.463821642200086,
2.943324986319429,
5.797381032149086
]
] |
[
[
4.274381752380491,
0,
1.9470364495968369
],
[
1.693735238443931,
3.924480408857478,
1.9470367686318364
],
[
0,
0,
5.66533696
]
] |
[
25,
25,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.384671
| 0
| 0.041916
| 167
| 167
|
[
"B",
"Mn",
"O"
] |
mp-1077033
|
mp-1077033
|
YbSe2
|
# generated using pymatgen
data_YbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99300600
_cell_length_b 3.99300600
_cell_length_c 8.82319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSe2
_chemical_formula_sum 'Yb2 Se4'
_cell_volume 140.67793997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.71133200 1
Yb Yb1 1 0.50000000 0.00000000 0.28866800 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.00000000 0.50000000 0.36854100 1
Se Se5 1 0.50000000 0.00000000 0.63145900 1
|
# generated using pymatgen
data_YbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99300600
_cell_length_b 3.99300600
_cell_length_c 8.82319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSe2
_chemical_formula_sum 'Yb2 Se4'
_cell_volume 140.67793997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.71133200 1.0
Yb Yb1 1 0.50000000 0.00000000 0.28866800 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.36854100 1.0
Se Se5 1 0.50000000 0.00000000 0.63145900 1.0
|
[
[
-1.222505504219044e-16,
1.996503,
6.276223791068
],
[
1.996503,
0,
2.5469752089320004
],
[
0,
0,
0
],
[
1.9965029999999997,
1.996503,
2.445011008438088e-16
],
[
-1.222505504219044e-16,
1.996503,
3.2517105826590003
],
[
1.996503,
0,
5.571488417341
]
] |
[
[
3.993006,
0,
2.445011008438088e-16
],
[
-2.445011008438088e-16,
3.993006,
2.445011008438088e-16
],
[
0,
0,
8.823199
]
] |
[
70,
70,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.521368
| 0
| 0.026479
| 129
| 129
|
[
"Se",
"Yb"
] |
mp-976330
|
mp-976330
|
LiZr2Ir
|
# generated using pymatgen
data_LiZr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67905992
_cell_length_b 4.67905992
_cell_length_c 4.67905992
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZr2Ir
_chemical_formula_sum 'Li1 Zr2 Ir1'
_cell_volume 72.43706128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.25000000 0.25000000 0.25000000 1
Zr Zr2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiZr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61719000
_cell_length_b 6.61719000
_cell_length_c 6.61719000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZr2Ir
_chemical_formula_sum 'Li4 Zr8 Ir4'
_cell_volume 289.74824484
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr4 1 0.75000000 0.25000000 0.75000000 1.0
Zr Zr5 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr6 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr7 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr8 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr9 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr10 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.052184756549584,
2.865327319976969,
7.0185898799999995
],
[
1.3507282521831945,
0.9551091066589888,
2.3395299599999992
],
[
2.7014565043663894,
1.9102182133179795,
4.67905992
]
] |
[
[
4.052184756549583,
0,
2.3395299599999997
],
[
1.3507282521831956,
3.820436426635959,
2.3395299599999997
],
[
0,
0,
4.67905992
]
] |
[
3,
40,
40,
77
] |
[
1,
1,
1
] | -0.474546
| 0
| 0.027366
| 225
| 225
|
[
"Li",
"Zr",
"Ir"
] |
mp-27775
|
mp-27775
|
U(BiO3)2
|
# generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92658221
_cell_length_b 3.92658221
_cell_length_c 9.55756400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000347
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(BiO3)2
_chemical_formula_sum 'U1 Bi2 O6'
_cell_volume 127.61661466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1
Bi Bi1 1 0.33333300 0.66666700 0.84014500 1
Bi Bi2 1 0.66666700 0.33333300 0.15985500 1
O O3 1 0.00000000 0.00000000 0.70989500 1
O O4 1 0.00000000 0.00000000 0.29010500 1
O O5 1 0.33333300 0.66666700 0.08510400 1
O O6 1 0.66666700 0.33333300 0.44713100 1
O O7 1 0.33333300 0.66666700 0.55286900 1
O O8 1 0.66666700 0.33333300 0.91489600 1
|
# generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92658221
_cell_length_b 3.92658221
_cell_length_c 9.55756400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(BiO3)2
_chemical_formula_sum 'U1 Bi2 O6'
_cell_volume 127.61661938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi1 1 0.33333333 0.66666667 0.84014500 1.0
Bi Bi2 1 0.66666667 0.33333333 0.15985500 1.0
O O3 1 0.00000000 0.00000000 0.70989500 1.0
O O4 1 0.00000000 0.00000000 0.29010500 1.0
O O5 1 0.33333333 0.66666667 0.08510400 1.0
O O6 1 0.66666667 0.33333333 0.44713100 1.0
O O7 1 0.33333333 0.66666667 0.55286900 1.0
O O8 1 0.66666667 0.33333333 0.91489600 1.0
|
[
[
0,
0,
4.778782
],
[
1.9632910020272814,
1.1335066677864558,
1.5278243932200004
],
[
-8.114465397410995e-16,
2.267013335572912,
8.02973960678
],
[
0,
0,
2.7726971042199993
],
[
0,
0,
6.784866895779999
],
[
1.9632910020272814,
1.1335066677864558,
8.744177073344
],
[
-8.114465397410995e-16,
2.267013335572912,
5.284080851116
],
[
1.9632910020272814,
1.1335066677864558,
4.273483148884
],
[
-8.114465397410995e-16,
2.267013335572912,
0.8133869266560001
]
] |
[
[
3.926582004054563,
0,
1.1123101539387842e-15
],
[
-1.9632910020272827,
3.4005200033593677,
2.4043381675327205e-16
],
[
0,
0,
9.557564
]
] |
[
92,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.552848
| 1.4173
| 0
| 164
| 164
|
[
"Bi",
"O",
"U"
] |
mp-1220488
|
mp-1220488
|
Nb6BiTe8
|
# generated using pymatgen
data_Nb6BiTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81492407
_cell_length_b 10.81492407
_cell_length_c 3.62747900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6BiTe8
_chemical_formula_sum 'Nb6 Bi1 Te8'
_cell_volume 367.43666099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.61522800 0.51282100 0.24968300 1
Nb Nb1 1 0.89759400 0.38477200 0.24968300 1
Nb Nb2 1 0.48717900 0.10240600 0.24968300 1
Nb Nb3 1 0.38477200 0.48717900 0.75031700 1
Nb Nb4 1 0.10240600 0.61522800 0.75031700 1
Nb Nb5 1 0.51282100 0.89759400 0.75031700 1
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.93450000 0.66527700 0.25254000 1
Te Te8 1 0.73077700 0.06550000 0.25254000 1
Te Te9 1 0.33472300 0.26922300 0.25254000 1
Te Te10 1 0.06550000 0.33472300 0.74746000 1
Te Te11 1 0.26922300 0.93450000 0.74746000 1
Te Te12 1 0.66527700 0.73077700 0.74746000 1
Te Te13 1 0.33333300 0.66666700 0.25087700 1
Te Te14 1 0.66666700 0.33333300 0.74912300 1
|
# generated using pymatgen
data_Nb6BiTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81492407
_cell_length_b 10.81492407
_cell_length_c 3.62747900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6BiTe8
_chemical_formula_sum 'Nb6 Bi1 Te8'
_cell_volume 367.43666276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.61522800 0.51282100 0.24968300 1.0
Nb Nb1 1 0.89759300 0.38477200 0.24968300 1.0
Nb Nb2 1 0.48717900 0.10240700 0.24968300 1.0
Nb Nb3 1 0.38477200 0.48717900 0.75031700 1.0
Nb Nb4 1 0.10240700 0.61522800 0.75031700 1.0
Nb Nb5 1 0.51282100 0.89759300 0.75031700 1.0
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.93450000 0.66527700 0.25254000 1.0
Te Te8 1 0.73077700 0.06550000 0.25254000 1.0
Te Te9 1 0.33472300 0.26922300 0.25254000 1.0
Te Te10 1 0.06550000 0.33472300 0.74746000 1.0
Te Te11 1 0.26922300 0.93450000 0.74746000 1.0
Te Te12 1 0.66527700 0.73077700 0.74746000 1.0
Te Te13 1 0.33333333 0.66666667 0.25087700 1.0
Te Te14 1 0.66666667 0.33333333 0.74912300 1.0
|
[
[
2.7217591608430016,
3.6037741467845197,
7.62676018379158
],
[
2.7217591608430007,
0.9591344881530234,
4.715036528114274
],
[
2.721759160843002,
4.803080945932095,
3.8805732360949854
],
[
0.9057198391570022,
5.7622248000840655,
-2.2192980834045732
],
[
0.9057198391570032,
8.406864458715562,
0.6924255722727336
],
[
0.9057198391570017,
4.562918000936492,
1.5268888642920215
],
[
1.8137395,
0,
1.1105951365810605e-16
],
[
2.7113954533400006,
0.6134729310198924,
7.54910900809274
],
[
2.711395453340001,
2.5215423344728003,
2.1641906956374926
],
[
2.7113954533400024,
6.230983681375893,
6.509086466656776
],
[
0.9160835466600037,
8.752526015848694,
-2.141646907705734
],
[
0.9160835466600027,
6.844456612395785,
3.2432714047495157
],
[
0.9160835466600012,
3.135015265492693,
-1.1016243662697687
],
[
2.7174279509170023,
6.243999297912391,
4.35913370146636e-8
],
[
0.9100510490830013,
3.1219996489561948,
5.407462056795669
]
] |
[
[
3.627479,
0,
2.221190273162121e-16
],
[
3.585837040216384e-15,
9.365998946868586,
-5.407461969612995
],
[
0,
0,
10.81492407
]
] |
[
41,
41,
41,
41,
41,
41,
83,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.584236
| 0
| 0.071882
| 147
| 147
|
[
"Bi",
"Nb",
"Te"
] |
mp-1094425
|
mp-1094425
|
Mg5Zn
|
# generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19925421
_cell_length_b 6.19925421
_cell_length_c 6.19925327
_cell_angle_alpha 50.18567208
_cell_angle_beta 50.18567208
_cell_angle_gamma 50.18566985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg5 Zn1'
_cell_volume 129.41404865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33843000 0.00000000 0.66157000 1
Mg Mg1 1 0.83279300 0.83279300 0.83279300 1
Mg Mg2 1 0.00000000 0.66157000 0.33843000 1
Mg Mg3 1 0.66157000 0.33843000 0.00000000 1
Mg Mg4 1 0.16720700 0.16720700 0.16720700 1
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25803591
_cell_length_b 5.25803591
_cell_length_c 16.21529882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Zn
_chemical_formula_sum 'Mg15 Zn3'
_cell_volume 388.24215074
_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 0.33843000 0.33843000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.16612633 1.0
Mg Mg2 1 0.00000000 0.66157000 0.00000000 1.0
Mg Mg3 1 0.66157000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.16720700 1.0
Mg Mg5 1 0.00509667 0.67176333 0.33333333 1.0
Mg Mg6 1 0.33333333 0.66666667 0.49945967 1.0
Mg Mg7 1 0.66666667 0.99490333 0.33333333 1.0
Mg Mg8 1 0.32823667 0.33333333 0.33333333 1.0
Mg Mg9 1 0.66666667 0.33333333 0.50054033 1.0
Mg Mg10 1 0.67176333 0.00509667 0.66666667 1.0
Mg Mg11 1 0.00000000 0.00000000 0.83279300 1.0
Mg Mg12 1 0.33333333 0.32823667 0.66666667 1.0
Mg Mg13 1 0.99490333 0.66666667 0.66666667 1.0
Mg Mg14 1 0.33333333 0.66666667 0.83387367 1.0
Zn Zn15 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn16 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn17 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0.6290719635092727,
1.4836806808934764,
0.7546513905331218
],
[
5.513578767209265,
3.650973274483116,
6.823698586322677
],
[
5.009053909830428,
4.384010521802075,
3.7050678455459596
],
[
2.8412563523811034,
2.9003298409085994,
2.229859618039542
],
[
1.1070085422533085,
0.7330372473189596,
3.835273919756405
],
[
3.310293654731287,
2.192005260901038,
5.329486253039541
]
] |
[
[
4.7617923932043436,
0,
2.2298596180395407
],
[
1.85879491625823,
4.384010521802075,
2.2298596180395407
],
[
0,
0,
6.19925327
]
] |
[
12,
12,
12,
12,
12,
30
] |
[
1,
1,
1
] | 0.001715
| 0
| 0.055489
| 155
| 155
|
[
"Mg",
"Zn"
] |
mp-1183232
|
mp-1183232
|
AlNi3
|
# generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05937588
_cell_length_b 5.05937588
_cell_length_c 4.06015400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999838
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlNi3
_chemical_formula_sum 'Al2 Ni6'
_cell_volume 90.00508296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333300 0.66666700 0.75000000 1
Al Al1 1 0.66666700 0.33333300 0.25000000 1
Ni Ni2 1 0.16512800 0.33025600 0.25000000 1
Ni Ni3 1 0.66974400 0.83487200 0.25000000 1
Ni Ni4 1 0.16512800 0.83487200 0.25000000 1
Ni Ni5 1 0.83487200 0.66974400 0.75000000 1
Ni Ni6 1 0.33025600 0.16512800 0.75000000 1
Ni Ni7 1 0.83487200 0.16512800 0.75000000 1
|
# generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05937588
_cell_length_b 5.05937588
_cell_length_c 4.06015400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlNi3
_chemical_formula_sum 'Al2 Ni6'
_cell_volume 90.00508163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.75000000 1.0
Al Al1 1 0.66666667 0.33333333 0.25000000 1.0
Ni Ni2 1 0.16512800 0.33025600 0.25000000 1.0
Ni Ni3 1 0.66974400 0.83487200 0.25000000 1.0
Ni Ni4 1 0.16512800 0.83487200 0.25000000 1.0
Ni Ni5 1 0.83487200 0.66974400 0.75000000 1.0
Ni Ni6 1 0.33025600 0.16512800 0.75000000 1.0
Ni Ni7 1 0.83487200 0.16512800 0.75000000 1.0
|
[
[
1.0150385000000015,
2.921032073932994,
-8.259023703937006e-8
],
[
3.0451155,
1.460516036966497,
2.529687898704882
],
[
3.045115500000001,
3.6580318344428795,
-1.2765211129594545
],
[
3.0451155,
1.447032552913222,
-4.091388227380772e-8
],
[
3.045115500000001,
3.6580318344428795,
1.2765209061026248
],
[
1.0150385000000002,
0.7235162764566108,
3.8062089290740997
],
[
1.015038500000001,
2.934515557986268,
2.5296878570285273
],
[
1.0150385000000006,
0.7235162764566108,
1.2531669100120197
]
] |
[
[
4.060154,
0,
2.486127300072661e-16
],
[
1.6775057950232293e-15,
4.38154811089949,
-2.5296880638853554
],
[
0,
0,
5.05937588
]
] |
[
13,
13,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.421434
| 0
| 0.012662
| 194
| 194
|
[
"Al",
"Ni"
] |
mp-22168
|
mp-22168
|
Mn(InS2)2
|
# generated using pymatgen
data_Mn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63784077
_cell_length_b 7.63784077
_cell_length_c 7.63784077
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(InS2)2
_chemical_formula_sum 'Mn2 In4 S8'
_cell_volume 315.06256340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.12500000 0.12500000 0.12500000 1
In In3 1 0.62500000 0.12500000 0.12500000 1
In In4 1 0.12500000 0.12500000 0.62500000 1
In In5 1 0.12500000 0.62500000 0.12500000 1
S S6 1 0.87993300 0.36020000 0.87993300 1
S S7 1 0.37006700 0.37006700 0.88980000 1
S S8 1 0.37006700 0.37006700 0.37006700 1
S S9 1 0.88980000 0.37006700 0.37006700 1
S S10 1 0.87993300 0.87993300 0.87993300 1
S S11 1 0.36020000 0.87993300 0.87993300 1
S S12 1 0.37006700 0.88980000 0.37006700 1
S S13 1 0.87993300 0.87993300 0.36020000 1
|
# generated using pymatgen
data_Mn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80153800
_cell_length_b 10.80153800
_cell_length_c 10.80153800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(InS2)2
_chemical_formula_sum 'Mn8 In16 S32'
_cell_volume 1260.25025507
_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
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
In In8 1 0.12500000 0.12500000 0.62500000 1.0
In In9 1 0.37500000 0.12500000 0.87500000 1.0
In In10 1 0.12500000 0.37500000 0.87500000 1.0
In In11 1 0.37500000 0.37500000 0.62500000 1.0
In In12 1 0.12500000 0.62500000 0.12500000 1.0
In In13 1 0.37500000 0.62500000 0.37500000 1.0
In In14 1 0.12500000 0.87500000 0.37500000 1.0
In In15 1 0.37500000 0.87500000 0.12500000 1.0
In In16 1 0.62500000 0.12500000 0.12500000 1.0
In In17 1 0.87500000 0.12500000 0.37500000 1.0
In In18 1 0.62500000 0.37500000 0.37500000 1.0
In In19 1 0.87500000 0.37500000 0.12500000 1.0
In In20 1 0.62500000 0.62500000 0.62500000 1.0
In In21 1 0.87500000 0.62500000 0.87500000 1.0
In In22 1 0.62500000 0.87500000 0.87500000 1.0
In In23 1 0.87500000 0.87500000 0.62500000 1.0
S S24 1 0.12006667 0.12006667 0.37993333 1.0
S S25 1 0.37006667 0.62993333 0.12993333 1.0
S S26 1 0.37006667 0.37006667 0.87006667 1.0
S S27 1 0.12993333 0.87006667 0.12993333 1.0
S S28 1 0.37993333 0.37993333 0.37993333 1.0
S S29 1 0.12006667 0.37993333 0.12006667 1.0
S S30 1 0.12993333 0.12993333 0.87006667 1.0
S S31 1 0.37993333 0.12006667 0.12006667 1.0
S S32 1 0.12006667 0.62006667 0.87993333 1.0
S S33 1 0.37006667 0.12993333 0.62993333 1.0
S S34 1 0.37006667 0.87006667 0.37006667 1.0
S S35 1 0.12993333 0.37006667 0.62993333 1.0
S S36 1 0.37993333 0.87993333 0.87993333 1.0
S S37 1 0.12006667 0.87993333 0.62006667 1.0
S S38 1 0.12993333 0.62993333 0.37006667 1.0
S S39 1 0.37993333 0.62006667 0.62006667 1.0
S S40 1 0.62006667 0.12006667 0.87993333 1.0
S S41 1 0.87006667 0.62993333 0.62993333 1.0
S S42 1 0.87006667 0.37006667 0.37006667 1.0
S S43 1 0.62993333 0.87006667 0.62993333 1.0
S S44 1 0.87993333 0.37993333 0.87993333 1.0
S S45 1 0.62006667 0.37993333 0.62006667 1.0
S S46 1 0.62993333 0.12993333 0.37006667 1.0
S S47 1 0.87993333 0.12006667 0.62006667 1.0
S S48 1 0.62006667 0.62006667 0.37993333 1.0
S S49 1 0.87006667 0.12993333 0.12993333 1.0
S S50 1 0.87006667 0.87006667 0.87006667 1.0
S S51 1 0.62993333 0.37006667 0.12993333 1.0
S S52 1 0.87993333 0.87993333 0.37993333 1.0
S S53 1 0.62006667 0.87993333 0.12006667 1.0
S S54 1 0.62993333 0.62993333 0.87006667 1.0
S S55 1 0.87993333 0.62006667 0.12006667 1.0
|
[
[
4.409709424586998,
3.1181354371876955,
7.637840770000001
],
[
2.2048547122934994,
1.559067718593849,
3.8189203850000006
],
[
4.409709424586996,
5.456737015078465,
11.456761155
],
[
7.716991493027244,
5.456737015078465,
9.547300962500001
],
[
6.614564136880496,
2.3386015778907714,
11.456761154999999
],
[
7.716991493027244,
5.456737015078465,
13.3662213475
],
[
1.0589145483996347,
0.7487703350736313,
1.8341014365427948
],
[
4.409713834296421,
0.687237050356169,
7.6378407699999995
],
[
2.117842325927546,
3.9284328207079118,
7.6378407699999995
],
[
5.555649588480859,
3.9284328207079136,
5.653021821542796
],
[
4.496721810952946,
0.7487703350736313,
3.818920385
],
[
1.0589145483996347,
0.7487703350736313,
5.803739333457203
],
[
5.5556495884808585,
3.9284328207079127,
9.622659718457205
],
[
2.2048503025840707,
3.9899661054253746,
3.8189203850000006
]
] |
[
[
6.614564136880497,
0,
3.8189203850000006
],
[
2.204854712293497,
6.236270874375388,
3.818920385000002
],
[
0,
0,
7.637840769999999
]
] |
[
25,
25,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.855461
| 0
| 0
| 227
| 227
|
[
"In",
"Mn",
"S"
] |
mp-980938
|
mp-980938
|
Tb3Al2
|
# generated using pymatgen
data_Tb3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28120800
_cell_length_b 8.28120800
_cell_length_c 7.60762000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Al2
_chemical_formula_sum 'Tb12 Al8'
_cell_volume 521.71845259
_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 0.70203200 0.70203200 0.00000000 1
Tb Tb1 1 0.29796800 0.29796800 0.00000000 1
Tb Tb2 1 0.79796800 0.20203200 0.50000000 1
Tb Tb3 1 0.20203200 0.79796800 0.50000000 1
Tb Tb4 1 0.00000000 0.50000000 0.25000000 1
Tb Tb5 1 0.50000000 0.00000000 0.25000000 1
Tb Tb6 1 0.50000000 0.00000000 0.75000000 1
Tb Tb7 1 0.00000000 0.50000000 0.75000000 1
Tb Tb8 1 0.64989500 0.64989500 0.50000000 1
Tb Tb9 1 0.35010500 0.35010500 0.50000000 1
Tb Tb10 1 0.85010500 0.14989500 0.00000000 1
Tb Tb11 1 0.14989500 0.85010500 0.00000000 1
Al Al12 1 0.88114800 0.88114800 0.30638600 1
Al Al13 1 0.11885200 0.11885200 0.30638600 1
Al Al14 1 0.61885200 0.38114800 0.19361400 1
Al Al15 1 0.38114800 0.61885200 0.19361400 1
Al Al16 1 0.11885200 0.11885200 0.69361400 1
Al Al17 1 0.88114800 0.88114800 0.69361400 1
Al Al18 1 0.61885200 0.38114800 0.80638600 1
Al Al19 1 0.38114800 0.61885200 0.80638600 1
|
# generated using pymatgen
data_Tb3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28120800
_cell_length_b 8.28120800
_cell_length_c 7.60762000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Al2
_chemical_formula_sum 'Tb12 Al8'
_cell_volume 521.71845259
_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 0.70203200 0.70203200 0.00000000 1.0
Tb Tb1 1 0.29796800 0.29796800 0.00000000 1.0
Tb Tb2 1 0.20203200 0.79796800 0.50000000 1.0
Tb Tb3 1 0.79796800 0.20203200 0.50000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb6 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb7 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb8 1 0.64989500 0.64989500 0.50000000 1.0
Tb Tb9 1 0.35010500 0.35010500 0.50000000 1.0
Tb Tb10 1 0.14989500 0.85010500 0.00000000 1.0
Tb Tb11 1 0.85010500 0.14989500 0.00000000 1.0
Al Al12 1 0.88114800 0.88114800 0.30638600 1.0
Al Al13 1 0.11885200 0.11885200 0.30638600 1.0
Al Al14 1 0.38114800 0.61885200 0.19361400 1.0
Al Al15 1 0.61885200 0.38114800 0.19361400 1.0
Al Al16 1 0.11885200 0.11885200 0.69361400 1.0
Al Al17 1 0.88114800 0.88114800 0.69361400 1.0
Al Al18 1 0.38114800 0.61885200 0.80638600 1.0
Al Al19 1 0.61885200 0.38114800 0.80638600 1.0
|
[
[
7.60762,
5.813673014656,
5.8136730146560005
],
[
-1.5109294107928204e-16,
2.467534985344,
2.4675349853440003
],
[
3.8038099999999995,
6.608138985344,
1.6730690146560003
],
[
3.80381,
1.6730690146559999,
6.608138985344
],
[
1.901905,
6.792743931930347e-33,
4.140604
],
[
1.9019049999999997,
4.140604,
3.699969652834537e-16
],
[
5.7057150000000005,
4.140604,
6.029131523366884e-16
],
[
5.7057150000000005,
6.792743931930347e-33,
4.140604
],
[
3.8038099999999995,
5.38191567316,
5.38191567316
],
[
3.803810000000001,
2.89929232684,
2.8992923268400004
],
[
7.60762,
7.039896326839998,
1.241311673160001
],
[
-7.600841836398193e-17,
1.24131167316,
7.039896326839998
],
[
2.33086826132,
7.296969866783999,
7.296969866784001
],
[
2.3308682613200005,
0.984238133216,
0.9842381332160002
],
[
1.4729417386800001,
5.124842133215999,
3.156365866784
],
[
1.4729417386800001,
3.1563658667839998,
5.124842133215999
],
[
5.276751738680001,
0.984238133216,
0.9842381332160003
],
[
5.27675173868,
7.296969866783999,
7.296969866784001
],
[
6.13467826132,
5.124842133215999,
3.156365866784
],
[
6.13467826132,
3.1563658667839998,
5.124842133216
]
] |
[
[
7.60762,
0,
4.658323741064694e-16
],
[
-5.070777435136727e-16,
8.281208,
5.070777435136727e-16
],
[
0,
0,
8.281208
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.314474
| 0
| 0.021314
| 136
| 136
|
[
"Al",
"Tb"
] |
mp-1802
|
mp-1802
|
NbS2
|
# generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95318289
_cell_length_b 6.95318289
_cell_length_c 6.95318306
_cell_angle_alpha 28.13664149
_cell_angle_beta 28.13664149
_cell_angle_gamma 28.13664432
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb1 S2'
_cell_volume 66.04143278
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.74419000 0.74419000 0.74419000 1
S S2 1 0.25581000 0.25581000 0.25581000 1
|
# generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38034185
_cell_length_b 3.38034185
_cell_length_c 20.02100511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb3 S6'
_cell_volume 198.12430385
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.66666667 0.33333333 0.33333333 1.0
Nb Nb2 1 0.33333333 0.66666667 0.66666667 1.0
S S3 1 0.66666667 0.33333333 0.07752333 1.0
S S4 1 0.00000000 0.00000000 0.25581000 1.0
S S5 1 0.33333333 0.66666667 0.41085667 1.0
S S6 1 0.66666667 0.33333333 0.58914333 1.0
S S7 1 0.00000000 0.00000000 0.74419000 1.0
S S8 1 0.33333333 0.66666667 0.92247667 1.0
|
[
[
0,
0,
0
],
[
3.583627965349244,
2.155665550175283,
6.559067215823788
],
[
1.2318465308805413,
0.7409946443654702,
2.0374944707204925
]
] |
[
[
3.278953603762319,
0,
0.8216893132721398
],
[
1.536520892467466,
2.896660194540754,
0.8216893132721398
],
[
0,
0,
6.95318306
]
] |
[
41,
16,
16
] |
[
1,
1,
1
] | -1.309982
| 0
| 0.039191
| 166
| 166
|
[
"Nb",
"S"
] |
mp-22440
|
mp-22440
|
LuSiIr
|
# generated using pymatgen
data_LuSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17505100
_cell_length_b 6.71123700
_cell_length_c 7.42335900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSiIr
_chemical_formula_sum 'Lu4 Si4 Ir4'
_cell_volume 208.00071343
_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
Lu Lu0 1 0.75000000 0.50576700 0.81256900 1
Lu Lu1 1 0.25000000 0.99423300 0.31256900 1
Lu Lu2 1 0.75000000 0.00576700 0.68743100 1
Lu Lu3 1 0.25000000 0.49423300 0.18743100 1
Si Si4 1 0.25000000 0.70605800 0.61371500 1
Si Si5 1 0.25000000 0.20605800 0.88628500 1
Si Si6 1 0.75000000 0.29394200 0.38628500 1
Si Si7 1 0.75000000 0.79394200 0.11371500 1
Ir Ir8 1 0.25000000 0.84110100 0.93517900 1
Ir Ir9 1 0.25000000 0.34110100 0.56482100 1
Ir Ir10 1 0.75000000 0.65889900 0.43517900 1
Ir Ir11 1 0.75000000 0.15889900 0.06482100 1
|
# generated using pymatgen
data_LuSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17505100
_cell_length_b 6.71123700
_cell_length_c 7.42335900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSiIr
_chemical_formula_sum 'Lu4 Si4 Ir4'
_cell_volume 208.00071343
_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
Lu Lu0 1 0.75000000 0.50576700 0.18743100 1.0
Lu Lu1 1 0.25000000 0.99423300 0.68743100 1.0
Lu Lu2 1 0.75000000 0.00576700 0.31256900 1.0
Lu Lu3 1 0.25000000 0.49423300 0.81256900 1.0
Si Si4 1 0.25000000 0.70605800 0.38628500 1.0
Si Si5 1 0.25000000 0.20605800 0.11371500 1.0
Si Si6 1 0.75000000 0.29394200 0.61371500 1.0
Si Si7 1 0.75000000 0.79394200 0.88628500 1.0
Ir Ir8 1 0.25000000 0.84110100 0.06482100 1.0
Ir Ir9 1 0.25000000 0.34110100 0.43517900 1.0
Ir Ir10 1 0.75000000 0.65889900 0.56482100 1.0
Ir Ir11 1 0.75000000 0.15889900 0.93517900 1.0
|
[
[
3.13128825,
3.3943222037789997,
6.031991399271
],
[
1.0437627499999995,
6.672533296221,
2.320311899271
],
[
3.13128825,
0.038703703779,
5.103047100729
],
[
1.0437627499999997,
3.3169147962209995,
1.3913676007290001
],
[
1.0437627499999997,
4.738522573746,
4.555826768685
],
[
1.04376275,
1.3829040737459999,
6.579211731315
],
[
3.13128825,
1.9727144262539997,
2.8675322313150002
],
[
3.1312882499999994,
5.328332926254,
0.8441472686850005
],
[
1.0437627499999995,
5.644828151936999,
6.9421694462609995
],
[
1.0437627499999997,
2.289209651937,
4.192869053739
],
[
3.1312882499999994,
4.422027348063,
3.230489946261
],
[
3.13128825,
1.066408848063,
0.48118955373900024
]
] |
[
[
4.175051,
0,
2.556481421713478e-16
],
[
-4.1094474551846425e-16,
6.711237,
4.1094474551846425e-16
],
[
0,
0,
7.423359
]
] |
[
71,
71,
71,
71,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -1.118638
| 0
| 0
| 62
| 62
|
[
"Lu",
"Si",
"Ir"
] |
mp-1188992
|
mp-1188992
|
Sm5Ge3
|
# generated using pymatgen
data_Sm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74665600
_cell_length_b 8.74665661
_cell_length_c 6.60935900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Ge3
_chemical_formula_sum 'Sm10 Ge6'
_cell_volume 437.89915477
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Sm Sm1 1 0.33333300 0.66666700 0.00000000 1
Sm Sm2 1 0.33333300 0.66666700 0.50000000 1
Sm Sm3 1 0.66666700 0.33333300 0.50000000 1
Sm Sm4 1 0.75675600 0.75675600 0.75000000 1
Sm Sm5 1 0.24324400 0.00000000 0.75000000 1
Sm Sm6 1 0.00000000 0.24324400 0.75000000 1
Sm Sm7 1 0.24324400 0.24324400 0.25000000 1
Sm Sm8 1 0.75675600 0.00000000 0.25000000 1
Sm Sm9 1 0.00000000 0.75675600 0.25000000 1
Ge Ge10 1 0.39310400 0.39310400 0.75000000 1
Ge Ge11 1 0.60689600 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.60689600 0.75000000 1
Ge Ge13 1 0.60689600 0.60689600 0.25000000 1
Ge Ge14 1 0.39310400 0.00000000 0.25000000 1
Ge Ge15 1 0.00000000 0.39310400 0.25000000 1
|
# generated using pymatgen
data_Sm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74665631
_cell_length_b 8.74665631
_cell_length_c 6.60935900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Ge3
_chemical_formula_sum 'Sm10 Ge6'
_cell_volume 437.89914451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66666667 0.33333333 0.00000000 1.0
Sm Sm1 1 0.33333333 0.66666667 0.00000000 1.0
Sm Sm2 1 0.33333333 0.66666667 0.50000000 1.0
Sm Sm3 1 0.66666667 0.33333333 0.50000000 1.0
Sm Sm4 1 0.75675600 0.75675600 0.75000000 1.0
Sm Sm5 1 0.24324400 0.00000000 0.75000000 1.0
Sm Sm6 1 0.00000000 0.24324400 0.75000000 1.0
Sm Sm7 1 0.24324400 0.24324400 0.25000000 1.0
Sm Sm8 1 0.75675600 0.00000000 0.25000000 1.0
Sm Sm9 1 0.00000000 0.75675600 0.25000000 1.0
Ge Ge10 1 0.39310400 0.39310400 0.75000000 1.0
Ge Ge11 1 0.60689600 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.60689600 0.75000000 1.0
Ge Ge13 1 0.60689600 0.60689600 0.25000000 1.0
Ge Ge14 1 0.39310400 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.39310400 0.25000000 1.0
|
[
[
9.666914508232147e-16,
2.524942156827834,
4.373328101534973
],
[
6.609359000000002,
5.049884313655668,
-4.06930054448966e-7
],
[
3.304679500000002,
5.049884313655668,
-4.069300548930552e-7
],
[
3.304679500000001,
2.524942156827834,
4.373328101534973
],
[
1.6523397500000014,
1.842531089986289,
7.682870591303639
],
[
1.652339750000003,
5.732295380497213,
3.30954197285844
],
[
1.6523397500000008,
3.6784650002218755e-17,
2.12757174044284
],
[
4.957019250000002,
5.732295380497213,
-3.3095428966987193
],
[
4.957019250000001,
1.84253108998629,
1.0637857217464797
],
[
4.957019250000003,
7.574826470483502,
2.2457559541620777
],
[
1.6523397500000019,
4.597131885630556,
-2.6541558254376136
],
[
1.6523397500000012,
2.9776945848529475,
1.719172610059973
],
[
1.652339750000003,
7.574826470483502,
0.9349819945874779
],
[
4.957019250000001,
2.9776945848529475,
-1.719173089957468
],
[
4.957019250000002,
4.597131885630556,
2.6541550845449478
],
[
4.957019250000003,
7.574826470483502,
-0.9349832153776416
]
] |
[
[
6.609359,
0,
4.047065171882876e-16
],
[
2.9000743524696437e-15,
7.574826470483502,
-4.373328915395081
],
[
0,
0,
8.74665661
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.740271
| 0
| 0
| 193
| 193
|
[
"Ge",
"Sm"
] |
mp-569302
|
mp-569302
|
Gd(SiRu)2
|
# generated using pymatgen
data_Gd(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66257321
_cell_length_b 5.66257321
_cell_length_c 5.66257321
_cell_angle_alpha 136.50480672
_cell_angle_beta 136.50480672
_cell_angle_gamma 63.20085421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiRu)2
_chemical_formula_sum 'Gd1 Si2 Ru2'
_cell_volume 84.92188201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.36731200 0.36731200 0.00000000 1
Si Si2 1 0.63268800 0.63268800 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Gd(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19617600
_cell_length_b 4.19617600
_cell_length_c 9.64588800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(SiRu)2
_chemical_formula_sum 'Gd2 Si4 Ru4'
_cell_volume 169.84376418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.63268800 1.0
Si Si3 1 0.50000000 0.50000000 0.86731200 1.0
Si Si4 1 0.50000000 0.50000000 0.13268800 1.0
Si Si5 1 0.00000000 0.00000000 0.36731200 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2037925479765763,
1.4133615132948167,
3.0176976274830847
],
[
2.0735099849561243,
2.4344885795276796,
-0.4646458987849611
],
[
0.5092201117619428,
2.885887569616872,
1.2765258643885093
],
[
2.7680824211707575,
0.9619625232056239,
1.276525864309614
]
] |
[
[
3.897513575875166,
0,
-1.5547607407298334
],
[
-0.620211042942465,
3.8478500928224966,
-1.5547607405720425
],
[
0,
0,
5.662573209999999
]
] |
[
64,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.876944
| 0
| 0
| 139
| 139
|
[
"Gd",
"Ru",
"Si"
] |
mp-1226540
|
mp-1226540
|
CeUB8
|
# generated using pymatgen
data_CeUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10838723
_cell_length_b 7.10838723
_cell_length_c 4.01070400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.70013061
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUB8
_chemical_formula_sum 'Ce2 U2 B16'
_cell_volume 202.64241043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81152000 0.81152000 0.00000000 1
Ce Ce1 1 0.18848000 0.18848000 0.00000000 1
U U2 1 0.68877100 0.31122900 0.00000000 1
U U3 1 0.31122900 0.68877100 0.00000000 1
B B4 1 0.00000000 0.50000000 0.79911000 1
B B5 1 0.50000000 0.00000000 0.79911000 1
B B6 1 0.00000000 0.50000000 0.20089000 1
B B7 1 0.50000000 0.00000000 0.20089000 1
B B8 1 0.04229100 0.67702200 0.50000000 1
B B9 1 0.95770900 0.32297800 0.50000000 1
B B10 1 0.46483800 0.17829800 0.50000000 1
B B11 1 0.53516200 0.82170200 0.50000000 1
B B12 1 0.17829800 0.46483800 0.50000000 1
B B13 1 0.82170200 0.53516200 0.50000000 1
B B14 1 0.67702200 0.04229100 0.50000000 1
B B15 1 0.32297800 0.95770900 0.50000000 1
B B16 1 0.58736700 0.58736700 0.50000000 1
B B17 1 0.41263300 0.41263300 0.50000000 1
B B18 1 0.91192200 0.08807800 0.50000000 1
B B19 1 0.08807800 0.91192200 0.50000000 1
|
# generated using pymatgen
data_CeUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99117000
_cell_length_b 10.11400999
_cell_length_c 4.01070400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUB8
_chemical_formula_sum 'Ce4 U4 B32'
_cell_volume 405.28482045
_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 0.81152000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.18848000 0.00000000 0.00000000 1.0
Ce Ce2 1 0.31152000 0.50000000 0.00000000 1.0
Ce Ce3 1 0.68848000 0.50000000 0.00000000 1.0
U U4 1 0.50000000 0.81122900 0.00000000 1.0
U U5 1 0.50000000 0.18877100 0.00000000 1.0
U U6 1 0.00000000 0.31122900 0.00000000 1.0
U U7 1 0.00000000 0.68877100 0.00000000 1.0
B B8 1 0.25000000 0.25000000 0.79911000 1.0
B B9 1 0.25000000 0.75000000 0.79911000 1.0
B B10 1 0.25000000 0.25000000 0.20089000 1.0
B B11 1 0.25000000 0.75000000 0.20089000 1.0
B B12 1 0.35965650 0.31736550 0.50000000 1.0
B B13 1 0.64034350 0.68263450 0.50000000 1.0
B B14 1 0.32156800 0.85673000 0.50000000 1.0
B B15 1 0.67843200 0.14327000 0.50000000 1.0
B B16 1 0.32156800 0.14327000 0.50000000 1.0
B B17 1 0.67843200 0.85673000 0.50000000 1.0
B B18 1 0.35965650 0.68263450 0.50000000 1.0
B B19 1 0.64034350 0.31736550 0.50000000 1.0
B B20 1 0.58736700 0.00000000 0.50000000 1.0
B B21 1 0.41263300 0.00000000 0.50000000 1.0
B B22 1 0.50000000 0.58807800 0.50000000 1.0
B B23 1 0.50000000 0.41192200 0.50000000 1.0
B B24 1 0.75000000 0.75000000 0.79911000 1.0
B B25 1 0.75000000 0.25000000 0.79911000 1.0
B B26 1 0.75000000 0.75000000 0.20089000 1.0
B B27 1 0.75000000 0.25000000 0.20089000 1.0
B B28 1 0.85965650 0.81736550 0.50000000 1.0
B B29 1 0.14034350 0.18263450 0.50000000 1.0
B B30 1 0.82156800 0.35673000 0.50000000 1.0
B B31 1 0.17843200 0.64327000 0.50000000 1.0
B B32 1 0.82156800 0.64327000 0.50000000 1.0
B B33 1 0.17843200 0.35673000 0.50000000 1.0
B B34 1 0.85965650 0.18263450 0.50000000 1.0
B B35 1 0.14034350 0.81736550 0.50000000 1.0
B B36 1 0.08736700 0.50000000 0.50000000 1.0
B B37 1 0.91263300 0.50000000 0.50000000 1.0
B B38 1 0.00000000 0.08807800 0.50000000 1.0
B B39 1 0.00000000 0.91192200 0.50000000 1.0
|
[
[
4.010704,
5.768167731763989,
5.698110284390395
],
[
4.010704,
1.339688798899444,
1.3234175699944568
],
[
4.010704,
2.2121710801818493,
4.869017824181003
],
[
-2.997742758282269e-16,
4.895685450481584,
2.1525100302038482
],
[
0.8057103265600002,
3.5539282653317166,
-0.043429687807574675
],
[
0.8057103265600004,
0,
3.554193615
],
[
3.2049936734399997,
3.5539282653317166,
-0.04342968780757453
],
[
3.2049936734399997,
0,
3.554193615
],
[
2.0053519999999994,
4.812175244102819,
0.2418150961462104
],
[
2.005352,
2.2956812865606144,
6.779712758238642
],
[
2.005352,
1.267316603704229,
3.28876165026531
],
[
2.0053519999999994,
5.840539926959205,
3.7327662041195406
],
[
2.005352,
3.3040018140005287,
1.2270356878923452
],
[
2.0053519999999994,
3.8038547166629044,
5.794492166492506
],
[
2.005352,
0.30059836053828726,
4.808861169374921
],
[
2.0053519999999994,
6.807258170125146,
2.2126666850099315
],
[
2.0053519999999994,
4.174920366846188,
4.124213751246466
],
[
2.005352,
2.9329361638172444,
2.8973141031383842
],
[
2.005352,
0.6260457875077738,
6.474644299470629
],
[
2.0053519999999994,
6.481810743155659,
0.5468835549142217
]
] |
[
[
4.010704,
0,
2.455847907963743e-16
],
[
-4.352306874537792e-16,
7.107856530663433,
-0.08685937561514945
],
[
0,
0,
7.10838723
]
] |
[
58,
58,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.557245
| 0
| 0.010638
| 65
| 65
|
[
"B",
"Ce",
"U"
] |
mp-865011
|
mp-865011
|
Mn2NbAl
|
# generated using pymatgen
data_Mn2NbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25531063
_cell_length_b 4.25531063
_cell_length_c 4.25531063
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbAl
_chemical_formula_sum 'Mn2 Nb1 Al1'
_cell_volume 54.48523218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.49999900 0.49999900 0.49999900 1
Nb Nb2 1 0.75000000 0.75000000 0.75000000 1
Al Al3 1 0.25000100 0.25000100 0.25000100 1
|
# generated using pymatgen
data_Mn2NbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01791801
_cell_length_b 6.01791801
_cell_length_c 6.01791801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbAl
_chemical_formula_sum 'Mn8 Nb4 Al4'
_cell_volume 217.94092929
_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 0.25000000 0.75000000 0.75000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.50000000 1.0
Al Al13 1 0.00000000 0.50000000 0.00000000 1.0
Al Al14 1 0.50000000 0.00000000 0.00000000 1.0
Al Al15 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4567949104970253,
1.7372267645367834,
4.255310630000001
],
[
1.228402368857988,
0.8686116450451017,
2.127655315000001
],
[
3.685216933792915,
2.605831460688725,
6.3829659450000005
]
] |
[
[
3.685207106573964,
0,
2.1276553150000006
],
[
1.228402368857988,
3.4744465801804068,
2.127655315
],
[
0,
0,
4.255310629999999
]
] |
[
25,
25,
41,
13
] |
[
1,
1,
1
] | -0.256541
| 0
| 0
| 225
| 225
|
[
"Mn",
"Nb",
"Al"
] |
mp-1187606
|
mp-1187606
|
TmLuCu2
|
# generated using pymatgen
data_TmLuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80984922
_cell_length_b 4.80984922
_cell_length_c 4.80984922
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLuCu2
_chemical_formula_sum 'Tm1 Lu1 Cu2'
_cell_volume 78.68272439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmLuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80215400
_cell_length_b 6.80215400
_cell_length_c 6.80215400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLuCu2
_chemical_formula_sum 'Tm4 Lu4 Cu8'
_cell_volume 314.73089753
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.7769677419285124,
1.9636127214539465,
4.80984922
],
[
1.3884838709642564,
0.9818063607269739,
2.4049246100000006
],
[
4.1654516128927686,
2.9454190821809187,
7.214773830000001
]
] |
[
[
4.165451612892768,
0,
2.4049246100000006
],
[
1.388483870964256,
3.9272254429078903,
2.4049246100000006
],
[
0,
0,
4.80984922
]
] |
[
69,
71,
29,
29
] |
[
1,
1,
1
] | -0.296939
| 0
| 0
| 225
| 225
|
[
"Cu",
"Lu",
"Tm"
] |
mp-754228
|
mp-754228
|
Li4Ni3SbO8
|
# generated using pymatgen
data_Li4Ni3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98462998
_cell_length_b 5.98462998
_cell_length_c 5.98463033
_cell_angle_alpha 59.97152309
_cell_angle_beta 59.97152309
_cell_angle_gamma 59.97152488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ni3SbO8
_chemical_formula_sum 'Li4 Ni3 Sb1 O8'
_cell_volume 151.46643536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.00000000 1
Li Li3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1
Sb Sb7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.26272100 0.26272100 0.26272100 1
O O9 1 0.24080100 0.76184500 0.76184500 1
O O10 1 0.76184500 0.24080100 0.76184500 1
O O11 1 0.73727900 0.73727900 0.73727900 1
O O12 1 0.76184500 0.76184500 0.24080100 1
O O13 1 0.75919900 0.23815500 0.23815500 1
O O14 1 0.23815500 0.75919900 0.23815500 1
O O15 1 0.23815500 0.23815500 0.75919900 1
|
# generated using pymatgen
data_Li4Ni3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98205401
_cell_length_b 5.98205401
_cell_length_c 14.66244406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ni3SbO8
_chemical_formula_sum 'Li12 Ni9 Sb3 O24'
_cell_volume 454.39930618
_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 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.66666667 0.83333333 0.83333333 1.0
Li Li2 1 0.16666667 0.83333333 0.83333333 1.0
Li Li3 1 0.16666667 0.33333333 0.83333333 1.0
Li Li4 1 0.33333333 0.66666667 0.16666667 1.0
Li Li5 1 0.33333333 0.16666667 0.16666667 1.0
Li Li6 1 0.83333333 0.16666667 0.16666667 1.0
Li Li7 1 0.83333333 0.66666667 0.16666667 1.0
Li Li8 1 1.00000000 1.00000000 0.50000000 1.0
Li Li9 1 0.00000000 0.50000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni12 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni13 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni15 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni16 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni17 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni18 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni19 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni20 1 0.83333333 0.66666667 0.66666667 1.0
Sb Sb21 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb22 1 0.66666667 0.33333333 0.33333333 1.0
Sb Sb23 1 0.33333333 0.66666667 0.66666667 1.0
O O24 1 0.33333333 0.66666667 0.92938767 1.0
O O25 1 0.31930400 0.15965200 0.92149700 1.0
O O26 1 0.84034800 0.15965200 0.92149700 1.0
O O27 1 0.00000000 0.00000000 0.73727900 1.0
O O28 1 0.84034800 0.68069600 0.92149700 1.0
O O29 1 0.01402933 0.50701467 0.74516967 1.0
O O30 1 0.49298533 0.50701467 0.74516967 1.0
O O31 1 0.49298533 0.98597067 0.74516967 1.0
O O32 1 0.00000000 0.00000000 0.26272100 1.0
O O33 1 0.98597067 0.49298533 0.25483033 1.0
O O34 1 0.50701467 0.49298533 0.25483033 1.0
O O35 1 0.66666667 0.33333333 0.07061233 1.0
O O36 1 0.50701467 0.01402933 0.25483033 1.0
O O37 1 0.68069600 0.84034800 0.07850300 1.0
O O38 1 0.15965200 0.84034800 0.07850300 1.0
O O39 1 0.15965200 0.31930400 0.07850300 1.0
O O40 1 0.66666667 0.33333333 0.59605433 1.0
O O41 1 0.65263733 0.82631867 0.58816367 1.0
O O42 1 0.17368133 0.82631867 0.58816367 1.0
O O43 1 0.33333333 0.66666667 0.40394567 1.0
O O44 1 0.17368133 0.34736267 0.58816367 1.0
O O45 1 0.34736267 0.17368133 0.41183633 1.0
O O46 1 0.82631867 0.17368133 0.41183633 1.0
O O47 1 0.82631867 0.65263733 0.41183633 1.0
|
[
[
3.4547311115220203,
2.4423384014491756,
5.982054920323556
],
[
0.8640542480735411,
2.4423384014491756,
4.487185042661777
],
[
4.318785359595561,
4.884676802898352,
7.476924797985334
],
[
0,
0,
2.992315165
],
[
4.318785359595561,
4.884676802898352,
10.469239962985332
],
[
0.8640542480735411,
2.4423384014491756,
1.4948698776617777
],
[
3.4547311115220203,
2.4423384014491756,
2.9897397553235554
],
[
0,
0,
0
],
[
1.8152608247003534,
1.283307174334258,
2.8387009717329295
],
[
4.363518684048526,
1.176235058814726,
4.4070849111041115
],
[
2.5642259760376884,
3.721366598904095,
4.407084911104111
],
[
5.094201398343688,
3.601369628564094,
9.125408868914182
],
[
5.263939247314987,
3.7213665989040945,
5.964870872176919
],
[
2.545943538995514,
3.708441744083625,
7.557024929542999
],
[
4.345236247006352,
1.1633102039942569,
7.557024929543
],
[
1.6455229757290537,
1.1633102039942569,
5.999238968470193
]
] |
[
[
5.181353726896958,
0,
2.989739755323556
],
[
1.7281084961470825,
4.884676802898352,
2.989739755323556
],
[
0,
0,
5.98463033
]
] |
[
3,
3,
3,
3,
28,
28,
28,
51,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.78598
| 0
| 0.024267
| 166
| 166
|
[
"Li",
"Ni",
"O",
"Sb"
] |
mp-850979
|
mp-850979
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72063024
_cell_length_b 4.72063024
_cell_length_c 9.14123090
_cell_angle_alpha 89.91690612
_cell_angle_beta 89.91690612
_cell_angle_gamma 85.75588480
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 203.14738396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00323300 0.00323300 0.67328300 1
V V1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.99676700 0.99676700 0.32671700 1
V V3 1 0.45591800 0.45591800 0.83448300 1
V V4 1 0.50000000 0.50000000 0.50000000 1
V V5 1 0.54408200 0.54408200 0.16551700 1
O O6 1 0.80326900 0.80326900 0.16369000 1
O O7 1 0.69187900 0.29919500 0.66975100 1
O O8 1 0.69209900 0.30790100 0.00000000 1
O O9 1 0.70080500 0.30812100 0.33024900 1
O O10 1 0.29919500 0.69187900 0.66975100 1
O O11 1 0.30790100 0.69209900 0.00000000 1
O O12 1 0.30812100 0.70080500 0.33024900 1
O O13 1 0.19673100 0.19673100 0.83631000 1
F F14 1 0.79838900 0.79838900 0.83534200 1
F F15 1 0.80592500 0.80592500 0.50132000 1
F F16 1 0.19407500 0.19407500 0.49868000 1
F F17 1 0.20161100 0.20161100 0.16465800 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91860201
_cell_length_b 6.42420001
_cell_length_c 9.14123090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11339158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V12 O16 F8'
_cell_volume 406.29476865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.99676700 0.00000000 0.67328300 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
V V2 1 0.00323300 0.00000000 0.32671700 1.0
V V3 1 0.54408200 0.00000000 0.83448300 1.0
V V4 1 0.50000000 0.00000000 0.50000000 1.0
V V5 1 0.45591800 0.00000000 0.16551700 1.0
V V6 1 0.49676700 0.50000000 0.67328300 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
V V8 1 0.50323300 0.50000000 0.32671700 1.0
V V9 1 0.04408200 0.50000000 0.83448300 1.0
V V10 1 0.00000000 0.50000000 0.50000000 1.0
V V11 1 0.95591800 0.50000000 0.16551700 1.0
O O12 1 0.19673100 0.00000000 0.16369000 1.0
O O13 1 0.50446300 0.80365800 0.66975100 1.0
O O14 1 0.50000000 0.80790100 0.00000000 1.0
O O15 1 0.49553700 0.80365800 0.33024900 1.0
O O16 1 0.50446300 0.19634200 0.66975100 1.0
O O17 1 0.50000000 0.19209900 0.00000000 1.0
O O18 1 0.49553700 0.19634200 0.33024900 1.0
O O19 1 0.80326900 0.00000000 0.83631000 1.0
O O20 1 0.69673100 0.50000000 0.16369000 1.0
O O21 1 0.00446300 0.30365800 0.66975100 1.0
O O22 1 0.00000000 0.30790100 0.00000000 1.0
O O23 1 0.99553700 0.30365800 0.33024900 1.0
O O24 1 0.00446300 0.69634200 0.66975100 1.0
O O25 1 0.00000000 0.69209900 0.00000000 1.0
O O26 1 0.99553700 0.69634200 0.33024900 1.0
O O27 1 0.30326900 0.50000000 0.83631000 1.0
F F28 1 0.20161100 0.00000000 0.83534200 1.0
F F29 1 0.19407500 0.00000000 0.50132000 1.0
F F30 1 0.80592500 0.00000000 0.49868000 1.0
F F31 1 0.79838900 0.00000000 0.16465800 1.0
F F32 1 0.70161100 0.50000000 0.83534200 1.0
F F33 1 0.69407500 0.50000000 0.50132000 1.0
F F34 1 0.30592500 0.50000000 0.49868000 1.0
F F35 1 0.29838900 0.50000000 0.16465800 1.0
|
[
[
5.053579757581083,
4.692461086227557,
3.0002435633310047
],
[
0,
0,
0
],
[
0.016391216158098947,
0.01521993273430337,
6.1546796312330265
],
[
2.758479947333961,
2.5613645041588073,
1.520478845886288
],
[
2.5349854868695907,
2.3538405094809303,
4.577461597282015
],
[
2.311491026405221,
2.146316514803054,
7.634444348677743
],
[
0.997420459634683,
0.9261467945413859,
7.6475965127808765
],
[
3.4158785421413467,
1.4505353832435477,
3.0257896194867544
],
[
3.3747039224379902,
1.4494996934193765,
0.00684614728201498
],
[
3.370623981229751,
1.408514622468294,
6.129133575077276
],
[
1.699346992509431,
3.2991663964935674,
3.0257896194867544
],
[
1.6952670513011914,
3.2581813255424854,
0.006846147282014979
],
[
1.6540924315978351,
3.2571456357183135,
6.129133575077276
],
[
4.072550514104499,
3.7815342244204757,
1.5073266817831548
],
[
1.02216191798653,
0.9491202779139193,
1.5079373147315485
],
[
0.9839546167284318,
0.9136431937550238,
4.561206357279514
],
[
4.08601635701075,
3.7940378252068383,
4.593716837284516
],
[
4.047809055752652,
3.758560741047942,
7.6469858798324815
]
] |
[
[
4.72062527564621,
0,
0.006846147282014979
],
[
0.34934569809297195,
4.707681018961861,
0.006846147282014979
],
[
0,
0,
9.1412309
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.706094
| 1.0194
| 0.022687
| 12
| 12
|
[
"F",
"O",
"V"
] |
mp-998743
|
mp-998743
|
TlGeCl3
|
# generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19568800
_cell_length_b 5.74354500
_cell_length_c 8.34712334
_cell_angle_alpha 70.25346803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGeCl3
_chemical_formula_sum 'Tl2 Ge2 Cl6'
_cell_volume 324.69041758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.65910000 0.68866700 1
Tl Tl1 1 0.75000000 0.34090000 0.31133300 1
Ge Ge2 1 0.25000000 0.97286800 0.12517800 1
Ge Ge3 1 0.75000000 0.02713200 0.87482200 1
Cl Cl4 1 0.00542000 0.83984900 0.32572600 1
Cl Cl5 1 0.50542000 0.16015100 0.67427400 1
Cl Cl6 1 0.75000000 0.61412200 0.87957900 1
Cl Cl7 1 0.25000000 0.38587800 0.12042100 1
Cl Cl8 1 0.99458000 0.16015100 0.67427400 1
Cl Cl9 1 0.49458000 0.83984900 0.32572600 1
|
# generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74354500
_cell_length_b 7.19568800
_cell_length_c 8.34712334
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.74653197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGeCl3
_chemical_formula_sum 'Tl2 Ge2 Cl6'
_cell_volume 324.69041752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65910000 0.75000000 0.31133300 1.0
Tl Tl1 1 0.34090000 0.25000000 0.68866700 1.0
Ge Ge2 1 0.97286800 0.75000000 0.87482200 1.0
Ge Ge3 1 0.02713200 0.25000000 0.12517800 1.0
Cl Cl4 1 0.83984900 0.99458000 0.67427400 1.0
Cl Cl5 1 0.16015100 0.49458000 0.32572600 1.0
Cl Cl6 1 0.61412200 0.25000000 0.12042100 1.0
Cl Cl7 1 0.38587800 0.75000000 0.87957900 1.0
Cl Cl8 1 0.16015100 0.00542000 0.32572600 1.0
Cl Cl9 1 0.83984900 0.50542000 0.67427400 1.0
|
[
[
3.562965589645245,
1.798922,
1.3197430472412857
],
[
1.8428386732059836,
5.3967659999999995,
5.086867618550044
],
[
5.259133981591549,
1.798922,
5.414384450213438
],
[
0.1466702812596792,
5.3967659999999995,
0.9922262155778916
],
[
4.540059304351341,
0.03900062896,
3.998510614033682
],
[
0.8657449584998869,
3.6368446289599996,
2.4081000517576467
],
[
3.3198233255107215,
5.3967659999999995,
-0.18654258478423694
],
[
2.0859809373405063,
1.798922,
6.593153250575567
],
[
0.8657449584998866,
7.156687371039999,
2.408100051757647
],
[
4.540059304351341,
3.55884337104,
3.9985106140336826
]
] |
[
[
5.405804262851229,
0,
-1.9405126742086707
],
[
-4.4060881384315096e-16,
7.195688,
4.4060881384315096e-16
],
[
0,
0,
8.34712334
]
] |
[
81,
81,
32,
32,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.28583
| 3.4586
| 0
| 11
| 11
|
[
"Cl",
"Ge",
"Tl"
] |
mp-1214615
|
mp-1214615
|
Ba2Sm2Ti2Cu2O11
|
# generated using pymatgen
data_Ba2Sm2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92194300
_cell_length_b 3.92194300
_cell_length_c 16.12893100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sm2Ti2Cu2O11
_chemical_formula_sum 'Ba2 Sm2 Ti2 Cu2 O11'
_cell_volume 248.08936015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.26592800 1
Ba Ba1 1 0.50000000 0.50000000 0.73407200 1
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1
Ti Ti4 1 0.00000000 0.00000000 0.12330500 1
Ti Ti5 1 0.00000000 0.00000000 0.87669500 1
Cu Cu6 1 0.00000000 0.00000000 0.39611200 1
Cu Cu7 1 0.00000000 0.00000000 0.60388800 1
O O8 1 0.00000000 0.50000000 0.10932300 1
O O9 1 0.00000000 0.50000000 0.89067700 1
O O10 1 0.50000000 0.00000000 0.10932300 1
O O11 1 0.50000000 0.00000000 0.89067700 1
O O12 1 0.00000000 0.50000000 0.40675800 1
O O13 1 0.00000000 0.50000000 0.59324200 1
O O14 1 0.50000000 0.00000000 0.40675800 1
O O15 1 0.50000000 0.00000000 0.59324200 1
O O16 1 0.00000000 0.00000000 0.23930200 1
O O17 1 0.00000000 0.00000000 0.76069800 1
O O18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2Sm2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92194300
_cell_length_b 3.92194300
_cell_length_c 16.12893100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sm2Ti2Cu2O11
_chemical_formula_sum 'Ba2 Sm2 Ti2 Cu2 O11'
_cell_volume 248.08936015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.26592800 1.0
Ba Ba1 1 0.50000000 0.50000000 0.73407200 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.12330500 1.0
Ti Ti5 1 0.00000000 0.00000000 0.87669500 1.0
Cu Cu6 1 0.00000000 0.00000000 0.39611200 1.0
Cu Cu7 1 0.00000000 0.00000000 0.60388800 1.0
O O8 1 0.00000000 0.50000000 0.10932300 1.0
O O9 1 0.00000000 0.50000000 0.89067700 1.0
O O10 1 0.50000000 0.00000000 0.10932300 1.0
O O11 1 0.50000000 0.00000000 0.89067700 1.0
O O12 1 0.00000000 0.50000000 0.40675800 1.0
O O13 1 0.00000000 0.50000000 0.59324200 1.0
O O14 1 0.50000000 0.00000000 0.40675800 1.0
O O15 1 0.50000000 0.00000000 0.59324200 1.0
O O16 1 0.00000000 0.00000000 0.23930200 1.0
O O17 1 0.00000000 0.00000000 0.76069800 1.0
O O18 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9609714999999999,
1.9609715,
4.289134362968
],
[
1.9609714999999999,
1.9609715,
11.839796637032
],
[
1.9609714999999999,
1.9609715,
8.0644655
],
[
1.9609714999999999,
1.9609715,
2.401497470694184e-16
],
[
0,
0,
1.9887778369550002
],
[
0,
0,
14.140153163045001
],
[
0,
0,
6.388863116272001
],
[
0,
0,
9.740067883728
],
[
-1.200748735347092e-16,
1.9609715,
1.7632631237130003
],
[
-1.200748735347092e-16,
1.9609715,
14.365667876287002
],
[
1.9609715,
0,
1.7632631237130003
],
[
1.9609715,
0,
14.365667876287002
],
[
-1.200748735347092e-16,
1.9609715,
6.560571715698001
],
[
-1.200748735347092e-16,
1.9609715,
9.568359284302002
],
[
1.9609715,
0,
6.560571715698001
],
[
1.9609715,
0,
9.568359284302002
],
[
0,
0,
3.859685446162
],
[
0,
0,
12.269245553838001
],
[
0,
0,
0
]
] |
[
[
3.921943,
0,
2.401497470694184e-16
],
[
-2.401497470694184e-16,
3.921943,
2.401497470694184e-16
],
[
0,
0,
16.128931
]
] |
[
56,
56,
62,
62,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.026395
| 0
| 0.034169
| 123
| 123
|
[
"Ba",
"Cu",
"O",
"Sm",
"Ti"
] |
mp-1113449
|
mp-1113449
|
Rb2TlAuBr6
|
# generated using pymatgen
data_Rb2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96291614
_cell_length_b 7.96291614
_cell_length_c 7.96291614
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAuBr6
_chemical_formula_sum 'Rb2 Tl1 Au1 Br6'
_cell_volume 357.02730214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75744400 0.24255600 0.24255600 1
Br Br5 1 0.24255600 0.24255600 0.75744400 1
Br Br6 1 0.24255600 0.75744400 0.75744400 1
Br Br7 1 0.24255600 0.75744400 0.24255600 1
Br Br8 1 0.75744400 0.24255600 0.75744400 1
Br Br9 1 0.75744400 0.75744400 0.24255600 1
|
# generated using pymatgen
data_Rb2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26126400
_cell_length_b 11.26126400
_cell_length_c 11.26126400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAuBr6
_chemical_formula_sum 'Rb8 Tl4 Au4 Br24'
_cell_volume 1428.10920902
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24255600 0.00000000 1.0
Br Br17 1 0.74255600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75744400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74255600 1.0
Br Br20 1 0.00000000 0.50000000 0.25744400 1.0
Br Br21 1 0.75744400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74255600 0.50000000 1.0
Br Br23 1 0.74255600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25744400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24255600 1.0
Br Br26 1 0.00000000 0.00000000 0.75744400 1.0
Br Br27 1 0.75744400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24255600 0.50000000 1.0
Br Br29 1 0.24255600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75744400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24255600 1.0
Br Br32 1 0.50000000 0.50000000 0.75744400 1.0
Br Br33 1 0.25744400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74255600 0.00000000 1.0
Br Br35 1 0.24255600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25744400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74255600 1.0
Br Br38 1 0.50000000 0.00000000 0.25744400 1.0
Br Br39 1 0.25744400 0.50000000 0.00000000 1.0
|
[
[
2.298695888481708,
1.6254234506310528,
3.9814580700000004
],
[
6.8960876654451235,
4.876270351893154,
11.944374210000001
],
[
4.597391776963416,
3.2508469012621033,
7.962916140000001
],
[
0,
0,
0
],
[
3.4138208483348467,
4.924668960559146,
5.912911157253841
],
[
2.2302499197062766,
1.577024841965061,
7.96291614
],
[
5.780962705591985,
1.5770248419650623,
10.012921122746162
],
[
3.4138208483348467,
4.924668960559146,
10.012921122746162
],
[
5.780962705591985,
1.5770248419650623,
5.912911157253841
],
[
6.964533634220555,
4.924668960559145,
7.962916140000003
]
] |
[
[
6.8960876654451235,
0,
3.981458070000001
],
[
2.2986958884817077,
6.501693802524205,
3.9814580700000004
],
[
0,
0,
7.96291614
]
] |
[
37,
37,
81,
79,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.257566
| 0
| 0.049866
| 225
| 225
|
[
"Au",
"Br",
"Rb",
"Tl"
] |
mp-1188606
|
mp-1188606
|
La5Pb3S
|
# generated using pymatgen
data_La5Pb3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68669976
_cell_length_b 9.68669976
_cell_length_c 7.14751900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999835
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3S
_chemical_formula_sum 'La10 Pb6 S2'
_cell_volume 580.81474772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76009300 0.76009300 0.75000000 1
La La1 1 0.23990700 0.00000000 0.75000000 1
La La2 1 0.00000000 0.23990700 0.75000000 1
La La3 1 0.23990700 0.23990700 0.25000000 1
La La4 1 0.76009300 0.00000000 0.25000000 1
La La5 1 0.00000000 0.76009300 0.25000000 1
La La6 1 0.66666700 0.33333300 0.00000000 1
La La7 1 0.33333300 0.66666700 0.00000000 1
La La8 1 0.33333300 0.66666700 0.50000000 1
La La9 1 0.66666700 0.33333300 0.50000000 1
Pb Pb10 1 0.39878500 0.39878500 0.75000000 1
Pb Pb11 1 0.60121500 0.00000000 0.75000000 1
Pb Pb12 1 0.00000000 0.60121500 0.75000000 1
Pb Pb13 1 0.60121500 0.60121500 0.25000000 1
Pb Pb14 1 0.39878500 0.00000000 0.25000000 1
Pb Pb15 1 0.00000000 0.39878500 0.25000000 1
S S16 1 0.00000000 0.00000000 0.00000000 1
S S17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_La5Pb3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68669976
_cell_length_b 9.68669976
_cell_length_c 7.14751900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3S
_chemical_formula_sum 'La10 Pb6 S2'
_cell_volume 580.81473824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76009300 0.76009300 0.75000000 1.0
La La1 1 0.23990700 0.00000000 0.75000000 1.0
La La2 1 0.00000000 0.23990700 0.75000000 1.0
La La3 1 0.23990700 0.23990700 0.25000000 1.0
La La4 1 0.76009300 0.00000000 0.25000000 1.0
La La5 1 0.00000000 0.76009300 0.25000000 1.0
La La6 1 0.66666667 0.33333333 0.00000000 1.0
La La7 1 0.33333333 0.66666667 0.00000000 1.0
La La8 1 0.33333333 0.66666667 0.50000000 1.0
La La9 1 0.66666667 0.33333333 0.50000000 1.0
Pb Pb10 1 0.39878500 0.39878500 0.75000000 1.0
Pb Pb11 1 0.60121500 0.00000000 0.75000000 1.0
Pb Pb12 1 0.00000000 0.60121500 0.75000000 1.0
Pb Pb13 1 0.60121500 0.60121500 0.25000000 1.0
Pb Pb14 1 0.39878500 0.00000000 0.25000000 1.0
Pb Pb15 1 0.00000000 0.39878500 0.25000000 1.0
S S16 1 0.00000000 0.00000000 0.00000000 1.0
S S17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.7868797500000007,
2.012562600189486,
8.524746162381197
],
[
1.7868797500000024,
6.3763656102815975,
3.6813961567126956
],
[
1.786879750000003,
8.388928210471084,
-2.5194430422614658
],
[
5.360639250000003,
6.376365610281597,
6.005303236035016
],
[
5.360639250000001,
2.012562600189486,
1.1619534817035189
],
[
5.36063925,
5.0578223432717765e-17,
7.36279268067768
],
[
1.0705862654718285e-15,
2.7963094034903606,
4.84334979947207
],
[
7.147519000000002,
5.592618806980723,
-1.6105585781220898e-7
],
[
3.573759500000002,
5.592618806980723,
-1.610558582562982e-7
],
[
3.573759500000001,
2.7963094034903606,
4.843349799472071
],
[
1.786879750000002,
5.0435494740583735,
-2.911894743347996
],
[
1.7868797500000013,
3.345378736412711,
1.9314551855558098
],
[
1.78687975,
3.122386422349804e-17,
5.8237891962084
],
[
5.360639250000001,
3.345378736412711,
-1.9314553782357893
],
[
5.360639250000002,
5.0435494740583735,
2.9118944528604045
],
[
5.360639250000004,
8.388928210471084,
-0.9804395577921858
],
[
0,
0,
0
],
[
3.5737595,
0,
2.1882965662987228e-16
]
] |
[
[
7.147519,
0,
4.3765931325974456e-16
],
[
3.211758796415486e-15,
8.388928210471084,
-4.843350121583786
],
[
0,
0,
9.68669976
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82,
16,
16
] |
[
1,
1,
1
] | -1.055794
| 0
| 0
| 193
| 193
|
[
"La",
"Pb",
"S"
] |
mp-1187430
|
mp-1187430
|
Ti2IrRu
|
# generated using pymatgen
data_Ti2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38546353
_cell_length_b 4.38546353
_cell_length_c 4.38546353
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2IrRu
_chemical_formula_sum 'Ti2 Ir1 Ru1'
_cell_volume 59.63915933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20198200
_cell_length_b 6.20198200
_cell_length_c 6.20198200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2IrRu
_chemical_formula_sum 'Ti8 Ir4 Ru4'
_cell_volume 238.55663748
_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 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.7979228243501795,
2.685536983521177,
6.578195294999999
],
[
1.265974274783393,
0.8951789945070587,
2.1927317649999987
],
[
2.5319485495667866,
1.7903579890141172,
4.385463529999998
],
[
0,
0,
0
]
] |
[
[
3.79792282435018,
0,
2.1927317649999996
],
[
1.2659742747833926,
3.5807159780282367,
2.1927317649999996
],
[
0,
0,
4.38546353
]
] |
[
22,
22,
77,
44
] |
[
1,
1,
1
] | -0.794055
| 0
| 0.016314
| 225
| 225
|
[
"Ir",
"Ru",
"Ti"
] |
mp-568572
|
mp-568572
|
WSe6ICl6
|
# generated using pymatgen
data_WSe6ICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90495800
_cell_length_b 7.81549839
_cell_length_c 8.42619154
_cell_angle_alpha 92.66872345
_cell_angle_beta 97.22040527
_cell_angle_gamma 96.92512084
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe6ICl6
_chemical_formula_sum 'W1 Se6 I1 Cl6'
_cell_volume 446.94796742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.50000000 0.50000000 0.50000000 1
Se Se1 1 0.94515300 0.98109000 0.73717000 1
Se Se2 1 0.98029600 0.75548600 0.11718900 1
Se Se3 1 0.85021100 0.20794900 0.11835200 1
Se Se4 1 0.01970400 0.24451400 0.88281100 1
Se Se5 1 0.14978900 0.79205100 0.88164800 1
Se Se6 1 0.05484700 0.01891000 0.26283000 1
I I7 1 0.50000000 0.00000000 0.00000000 1
Cl Cl8 1 0.37870400 0.76574500 0.51712800 1
Cl Cl9 1 0.42365600 0.48665700 0.22083300 1
Cl Cl10 1 0.62129600 0.23425500 0.48287200 1
Cl Cl11 1 0.81444700 0.64398700 0.47832500 1
Cl Cl12 1 0.18555300 0.35601300 0.52167500 1
Cl Cl13 1 0.57634400 0.51334300 0.77916700 1
|
# generated using pymatgen
data_WSe6ICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90495800
_cell_length_b 7.81549839
_cell_length_c 8.42619154
_cell_angle_alpha 92.66872345
_cell_angle_beta 97.22040527
_cell_angle_gamma 96.92512084
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe6ICl6
_chemical_formula_sum 'W1 Se6 I1 Cl6'
_cell_volume 446.94796710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.50000000 0.50000000 0.50000000 1.0
Se Se1 1 0.94515300 0.98109000 0.73717000 1.0
Se Se2 1 0.98029600 0.75548600 0.11718900 1.0
Se Se3 1 0.85021100 0.20794900 0.11835200 1.0
Se Se4 1 0.01970400 0.24451400 0.88281100 1.0
Se Se5 1 0.14978900 0.79205100 0.88164800 1.0
Se Se6 1 0.05484700 0.01891000 0.26283000 1.0
I I7 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl8 1 0.37870400 0.76574500 0.51712800 1.0
Cl Cl9 1 0.42365600 0.48665700 0.22083300 1.0
Cl Cl10 1 0.62129600 0.23425500 0.48287200 1.0
Cl Cl11 1 0.81444700 0.64398700 0.47832500 1.0
Cl Cl12 1 0.18555300 0.35601300 0.52167500 1.0
Cl Cl13 1 0.57634400 0.51334300 0.77916700 1.0
|
[
[
2.9271177539763578,
3.8716160748825326,
3.597216194889178
],
[
5.497356216035737,
7.596807629813008,
5.034257331820557
],
[
5.962786810942316,
5.8499034838974096,
-0.13822352809920052
],
[
5.617006663329137,
1.6101973823114955,
0.1837197854106212
],
[
-0.10855130298960117,
1.8933286658676551,
7.332655917877556
],
[
0.23722884462357824,
6.1330347674535695,
7.010712604367734
],
[
0.3568792919169784,
0.14642451995205738,
2.1601750579577987
],
[
3.425100849564413,
0,
-0.4339301968682704
],
[
1.831542653204732,
5.92934130252185,
3.750103722862832
],
[
2.4174351323469296,
3.7682981283082175,
1.3160130162492012
],
[
4.022692854747984,
1.8138908472432154,
3.4443286669155246
],
[
4.937736943693445,
4.986540842430755,
3.0892857057803833
],
[
0.9164985642592703,
2.7566913073343104,
4.1051466839979724
],
[
3.4368003756057854,
3.9749340214568476,
5.878419373529155
]
] |
[
[
6.850201699128826,
0,
-0.8678603937365408
],
[
-0.9959661911761107,
7.743232149765065,
-0.36389875648510306
],
[
0,
0,
8.42619154
]
] |
[
74,
34,
34,
34,
34,
34,
34,
53,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.693818
| 0
| 0.015818
| 2
| 2
|
[
"Cl",
"I",
"Se",
"W"
] |
mp-865103
|
mp-865103
|
DyGa3
|
# generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26933889
_cell_length_b 6.26933889
_cell_length_c 4.58108100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000939
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3
_chemical_formula_sum 'Dy2 Ga6'
_cell_volume 155.93444324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Dy Dy1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.14871500 0.29742900 0.25000000 1
Ga Ga3 1 0.70257100 0.85128500 0.25000000 1
Ga Ga4 1 0.14871500 0.85128500 0.25000000 1
Ga Ga5 1 0.85128500 0.70257100 0.75000000 1
Ga Ga6 1 0.29742900 0.14871500 0.75000000 1
Ga Ga7 1 0.85128500 0.14871500 0.75000000 1
|
# generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26933889
_cell_length_b 6.26933889
_cell_length_c 4.58108100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3
_chemical_formula_sum 'Dy2 Ga6'
_cell_volume 155.93445802
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.75000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga2 1 0.14871450 0.29742900 0.25000000 1.0
Ga Ga3 1 0.70257100 0.85128550 0.25000000 1.0
Ga Ga4 1 0.14871450 0.85128550 0.25000000 1.0
Ga Ga5 1 0.85128550 0.70257100 0.75000000 1.0
Ga Ga6 1 0.29742900 0.14871450 0.75000000 1.0
Ga Ga7 1 0.85128550 0.14871450 0.75000000 1.0
|
[
[
1.1452702500000014,
3.619604153295946,
5.932039830038623e-7
],
[
3.435810750000001,
1.8098020766479737,
3.134669741601992
],
[
3.4358107500000017,
4.621972082457809,
-1.736157857320886
],
[
3.4358107500000004,
1.61486286556599,
-0.000002870015344281309
],
[
3.4358107500000017,
4.621972082457809,
1.7361531029389536
],
[
1.1452702500000003,
0.8074341474861106,
4.870828192126861
],
[
1.1452702500000016,
3.8145433643779287,
3.1346732048213184
],
[
1.1452702500000003,
0.8074341474861094,
1.3985172318670207
]
] |
[
[
4.581081,
0,
2.805103091642378e-16
],
[
2.0786854745722263e-15,
5.429406229943918,
-3.1346685551940254
],
[
0,
0,
6.26933889
]
] |
[
66,
66,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.531192
| 0
| 0.006295
| 194
| 194
|
[
"Dy",
"Ga"
] |
mp-1219887
|
mp-1219887
|
Pr(AlFe)6
|
# generated using pymatgen
data_Pr(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63701225
_cell_length_b 6.63701225
_cell_length_c 6.63701225
_cell_angle_alpha 135.55124889
_cell_angle_beta 98.78493307
_cell_angle_gamma 97.66593294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlFe)6
_chemical_formula_sum 'Pr1 Al6 Fe6'
_cell_volume 189.50960379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.34843200 0.34843200 0.00000000 1
Al Al2 1 0.65156800 0.65156800 0.00000000 1
Al Al3 1 0.66088100 0.00000000 0.66088100 1
Al Al4 1 0.33911900 0.00000000 0.33911900 1
Al Al5 1 0.79855400 0.29855400 0.50000000 1
Al Al6 1 0.20144600 0.70144600 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
Fe Fe8 1 0.50000000 0.50000000 0.50000000 1
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.24092100 0.50000000 0.74092100 1
Fe Fe12 1 0.75907900 0.50000000 0.25907900 1
|
# generated using pymatgen
data_Pr(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02069600
_cell_length_b 8.63971800
_cell_length_c 8.73771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlFe)6
_chemical_formula_sum 'Pr2 Al12 Fe12'
_cell_volume 379.01920752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.84843200 1.0
Al Al3 1 0.50000000 0.50000000 0.15156800 1.0
Al Al4 1 0.00000000 0.33911900 0.00000000 1.0
Al Al5 1 0.00000000 0.66088100 0.00000000 1.0
Al Al6 1 0.00000000 0.50000000 0.29855400 1.0
Al Al7 1 0.00000000 0.50000000 0.70144600 1.0
Al Al8 1 0.00000000 0.00000000 0.34843200 1.0
Al Al9 1 0.00000000 0.00000000 0.65156800 1.0
Al Al10 1 0.50000000 0.83911900 0.50000000 1.0
Al Al11 1 0.50000000 0.16088100 0.50000000 1.0
Al Al12 1 0.50000000 0.00000000 0.79855400 1.0
Al Al13 1 0.50000000 0.00000000 0.20144600 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.50000000 0.75907900 0.00000000 1.0
Fe Fe19 1 0.50000000 0.24092100 0.00000000 1.0
Fe Fe20 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.00000000 0.25907900 0.50000000 1.0
Fe Fe25 1 0.00000000 0.74092100 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.116482108685393,
4.002944651819381,
5.646595613685227
],
[
3.8288704831020355,
2.1406115876205254,
3.903061886962606
],
[
6.166177405493631,
4.060159591077285,
4.81963624763237
],
[
5.426882449173685,
2.083396648362622,
6.629022442900136
],
[
1.8504430550889501,
1.237594830210212,
2.108148512422825
],
[
5.094909536698477,
4.905961409229694,
7.441508988225008
],
[
2.3238536314399445,
4.443362120661515e-16,
4.268006719913233
],
[
2.2976453289075387,
6.143556239439906,
4.332150185792263
],
[
3.472676295893714,
3.0717781197199527,
8.093334875294811
],
[
1.1488226644537696,
3.071778119719953,
0.5068220304106836
],
[
2.8774046417256773,
1.4801117127621015,
6.231725357393048
],
[
4.0679479500617495,
4.663444526677805,
3.3179321432547857
]
] |
[
[
4.647707262879889,
0,
1.8990011898846737
],
[
2.2976453289075387,
6.143556239439906,
1.0136440608213666
],
[
0,
0,
6.637012249941792
]
] |
[
59,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.334476
| 0
| 0
| 71
| 71
|
[
"Al",
"Fe",
"Pr"
] |
mp-1206734
|
mp-1206734
|
LiInPt
|
# generated using pymatgen
data_LiInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43983484
_cell_length_b 4.43983484
_cell_length_c 2.92060200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001248
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInPt
_chemical_formula_sum 'Li1 In1 Pt1'
_cell_volume 49.85819876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
In In1 1 0.66666700 0.33333300 0.50000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43983484
_cell_length_b 4.43983484
_cell_length_c 2.92060200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInPt
_chemical_formula_sum 'Li1 In1 Pt1'
_cell_volume 49.85820508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
In In1 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.920602000000001,
2.563339517674116,
5.583391901331533e-7
],
[
1.4603010000000005,
1.2816697588370578,
2.219917699169595
],
[
0,
0,
0
]
] |
[
[
2.920602,
0,
1.7883529454416792e-16
],
[
1.4720882163134437e-15,
3.845009276511174,
-2.219916582491215
],
[
0,
0,
4.43983484
]
] |
[
3,
49,
78
] |
[
1,
1,
1
] | -0.510701
| 0
| 0.032497
| 187
| 187
|
[
"In",
"Li",
"Pt"
] |
mp-1215775
|
mp-1215775
|
Zn3InCuS5
|
# generated using pymatgen
data_Zn3InCuS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36507502
_cell_length_b 6.71898455
_cell_length_c 10.26313057
_cell_angle_alpha 70.91654512
_cell_angle_beta 89.99477802
_cell_angle_gamma 90.00623433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3InCuS5
_chemical_formula_sum 'Zn6 In2 Cu2 S10'
_cell_volume 414.80000569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49333900 0.13130400 0.40138300 1
Zn Zn1 1 0.50030900 0.53562500 0.59908200 1
Zn Zn2 1 0.50584600 0.93257200 0.79814000 1
Zn Zn3 1 0.99818000 0.66351500 0.00261500 1
Zn Zn4 1 0.00136400 0.06709500 0.20492800 1
Zn Zn5 1 0.99904800 0.87073800 0.59272300 1
In In6 1 0.49985800 0.73409700 0.20083000 1
In In7 1 0.99830800 0.27136200 0.79995900 1
Cu Cu8 1 0.49929700 0.33310600 0.00024700 1
Cu Cu9 1 0.00015400 0.46307400 0.39986600 1
S S10 1 0.13527100 0.33564600 0.00926400 1
S S11 1 0.10696200 0.73076800 0.20174500 1
S S12 1 0.12520700 0.13574500 0.40043300 1
S S13 1 0.12896900 0.54351000 0.58890500 1
S S14 1 0.13103200 0.91932000 0.79960800 1
S S15 1 0.60643100 0.26707700 0.80220500 1
S S16 1 0.62895700 0.66088900 0.99101500 1
S S17 1 0.62940600 0.08489700 0.19813000 1
S S18 1 0.63500400 0.45424300 0.40868100 1
S S19 1 0.62705800 0.86541600 0.60024100 1
|
# generated using pymatgen
data_Zn3InCuS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36507502
_cell_length_b 6.71898455
_cell_length_c 10.26313057
_cell_angle_alpha 109.08345488
_cell_angle_beta 90.00522198
_cell_angle_gamma 90.00623433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3InCuS5
_chemical_formula_sum 'Zn6 In2 Cu2 S10'
_cell_volume 414.80000502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50666100 0.86869600 0.40138300 1.0
Zn Zn1 1 0.49969100 0.46437500 0.59908200 1.0
Zn Zn2 1 0.49415400 0.06742800 0.79814000 1.0
Zn Zn3 1 0.00182000 0.33648500 0.00261500 1.0
Zn Zn4 1 0.99863600 0.93290500 0.20492800 1.0
Zn Zn5 1 0.00095200 0.12926200 0.59272300 1.0
In In6 1 0.50014200 0.26590300 0.20083000 1.0
In In7 1 0.00169200 0.72863800 0.79995900 1.0
Cu Cu8 1 0.50070300 0.66689400 0.00024700 1.0
Cu Cu9 1 0.99984600 0.53692600 0.39986600 1.0
S S10 1 0.86472900 0.66435400 0.00926400 1.0
S S11 1 0.89303800 0.26923200 0.20174500 1.0
S S12 1 0.87479300 0.86425500 0.40043300 1.0
S S13 1 0.87103100 0.45649000 0.58890500 1.0
S S14 1 0.86896800 0.08068000 0.79960800 1.0
S S15 1 0.39356900 0.73292300 0.80220500 1.0
S S16 1 0.37104300 0.33911100 0.99101500 1.0
S S17 1 0.37059400 0.91510300 0.19813000 1.0
S S18 1 0.36499600 0.54575700 0.40868100 1.0
S S19 1 0.37294200 0.13458400 0.60024100 1.0
|
[
[
3.225057545032117,
0.833745168898376,
5.855537802434544
],
[
3.18106951740692,
3.401075032681355,
2.9383355983657067
],
[
3.1461957748242892,
5.921581975034242,
0.023385380915159633
],
[
0.012202369538309388,
4.2131422176141315,
8.778724588570897
],
[
6.356455517000867,
0.42603524726768816,
8.013116904785083
],
[
0.006870471701793563,
5.528952666150567,
2.2671538868878796
],
[
3.18412500366043,
4.661318979260274,
6.589657050702219
],
[
0.011022426945656983,
1.7230758889493167,
1.4569365290407275
],
[
3.187322366888558,
2.115133721981527,
9.529139266130787
],
[
6.36452603389918,
2.940395649351478,
5.142581142212148
],
[
5.50437752200348,
2.131262040456226,
9.431228079888864
],
[
5.684934408026302,
4.640180722487726,
6.587807154636226
],
[
5.5682494684762975,
0.8619443273023674,
5.855745620644231
],
[
5.544683808835597,
3.4511426670014345,
3.025677615942462
],
[
5.531902651843751,
5.837435330771758,
0.037647720166059745
],
[
2.5053449295680834,
1.695867288687866,
1.443525897059323
],
[
2.362332008287066,
4.196467822214698,
-1.3593708387080408
],
[
2.3589376669367224,
0.5390731706876061,
8.043414989224521
],
[
2.3236499499045182,
2.8843211688593264,
5.071142756291247
],
[
2.3746097621667235,
5.4951593941338945,
2.2019025115735045
]
] |
[
[
6.365074993563821,
0,
0.0005801176751481411
],
[
0.0009313023066882408,
6.3497316829523545,
-2.196738507498279
],
[
0,
0,
10.26313057
]
] |
[
30,
30,
30,
30,
30,
30,
49,
49,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.917764
| 1.609
| 0.012155
| 1
| 1
|
[
"Cu",
"In",
"S",
"Zn"
] |
mp-1102937
|
mp-1102937
|
BrNO
|
# generated using pymatgen
data_BrNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26161900
_cell_length_b 6.49286800
_cell_length_c 7.95445650
_cell_angle_alpha 55.46090296
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrNO
_chemical_formula_sum 'Br4 N4 O4'
_cell_volume 266.39349398
_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
Br Br0 1 0.62952000 0.81926300 0.91198500 1
Br Br1 1 0.12952000 0.18073700 0.58801500 1
Br Br2 1 0.37048000 0.18073700 0.08801500 1
Br Br3 1 0.87048000 0.81926300 0.41198500 1
N N4 1 0.17319600 0.76715500 0.64632400 1
N N5 1 0.67319600 0.23284500 0.85367600 1
N N6 1 0.82680400 0.23284500 0.35367600 1
N N7 1 0.32680400 0.76715500 0.14632400 1
O O8 1 0.33616200 0.74321300 0.59464400 1
O O9 1 0.83616200 0.25678700 0.90535600 1
O O10 1 0.66383800 0.25678700 0.40535600 1
O O11 1 0.16383800 0.74321300 0.09464400 1
|
# generated using pymatgen
data_BrNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49286800
_cell_length_b 6.26161900
_cell_length_c 7.95445650
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53909704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrNO
_chemical_formula_sum 'Br4 N4 O4'
_cell_volume 266.39349382
_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
Br Br0 1 0.81926300 0.37048000 0.08801500 1.0
Br Br1 1 0.18073700 0.87048000 0.41198500 1.0
Br Br2 1 0.18073700 0.62952000 0.91198500 1.0
Br Br3 1 0.81926300 0.12952000 0.58801500 1.0
N N4 1 0.76715500 0.82680400 0.35367600 1.0
N N5 1 0.23284500 0.32680400 0.14632400 1.0
N N6 1 0.23284500 0.17319600 0.64632400 1.0
N N7 1 0.76715500 0.67319600 0.85367600 1.0
O O8 1 0.74321300 0.66383800 0.40535600 1.0
O O9 1 0.25678700 0.16383800 0.09464400 1.0
O O10 1 0.25678700 0.33616200 0.59464400 1.0
O O11 1 0.74321300 0.83616200 0.90535600 1.0
|
[
[
3.941814392879999,
4.544359708057321,
4.86808324125741
],
[
0.8110048928799994,
4.777429291141283,
2.5796916497957887
],
[
2.3198046071199996,
1.6701662914084154,
0.09710001944472328
],
[
5.45061410712,
1.437096708324452,
2.3854916109063433
],
[
1.0844873643239996,
2.569575995733094,
3.6470267768679046
],
[
4.215296864323999,
0.5376870039997754,
5.681439866543556
],
[
5.177131635676,
3.6449500037326428,
1.3181564838342283
],
[
2.0463221356759993,
5.676838995465961,
-0.716256605841423
],
[
2.104918366278,
2.0996211106014955,
3.4354536278897787
],
[
5.235727866277999,
1.0076418891313736,
5.8930130155216816
],
[
4.156700633722,
4.114904888864241,
1.5297296328123529
],
[
1.0258911337219998,
5.206884110334363,
-0.9278297548195478
]
] |
[
[
6.261619,
0,
3.834135832915125e-16
],
[
-3.80529968673186e-16,
6.214525999465736,
-1.8806917523582616
],
[
0,
0,
6.845875013060393
]
] |
[
35,
35,
35,
35,
7,
7,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.299685
| 1.3158
| 0.043455
| 14
| 14
|
[
"Br",
"N",
"O"
] |
mp-12569
|
mp-12569
|
PrB4
|
# generated using pymatgen
data_PrB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27020900
_cell_length_b 7.27020900
_cell_length_c 4.14410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB4
_chemical_formula_sum 'Pr4 B16'
_cell_volume 219.04061355
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.18287200 0.68287200 0.00000000 1
Pr Pr1 1 0.68287200 0.81712800 0.00000000 1
Pr Pr2 1 0.31712800 0.18287200 0.00000000 1
Pr Pr3 1 0.81712800 0.31712800 0.00000000 1
B B4 1 0.32623600 0.46109500 0.50000000 1
B B5 1 0.67376400 0.53890500 0.50000000 1
B B6 1 0.53890500 0.32623600 0.50000000 1
B B7 1 0.46109500 0.67376400 0.50000000 1
B B8 1 0.00000000 0.00000000 0.20526000 1
B B9 1 0.50000000 0.50000000 0.79474000 1
B B10 1 0.00000000 0.00000000 0.79474000 1
B B11 1 0.50000000 0.50000000 0.20526000 1
B B12 1 0.58824200 0.08824200 0.50000000 1
B B13 1 0.08824200 0.41175800 0.50000000 1
B B14 1 0.91175800 0.58824200 0.50000000 1
B B15 1 0.41175800 0.91175800 0.50000000 1
B B16 1 0.03890500 0.17376400 0.50000000 1
B B17 1 0.17376400 0.96109500 0.50000000 1
B B18 1 0.82623600 0.03890500 0.50000000 1
B B19 1 0.96109500 0.82623600 0.50000000 1
|
# generated using pymatgen
data_PrB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27020900
_cell_length_b 7.27020900
_cell_length_c 4.14410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB4
_chemical_formula_sum 'Pr4 B16'
_cell_volume 219.04061355
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.68287200 0.18287200 0.00000000 1.0
Pr Pr1 1 0.81712800 0.68287200 0.00000000 1.0
Pr Pr2 1 0.18287200 0.31712800 0.00000000 1.0
Pr Pr3 1 0.31712800 0.81712800 0.00000000 1.0
B B4 1 0.46109500 0.32623600 0.50000000 1.0
B B5 1 0.53890500 0.67376400 0.50000000 1.0
B B6 1 0.32623600 0.53890500 0.50000000 1.0
B B7 1 0.67376400 0.46109500 0.50000000 1.0
B B8 1 0.00000000 0.00000000 0.20526000 1.0
B B9 1 0.50000000 0.50000000 0.79474000 1.0
B B10 1 0.00000000 0.00000000 0.79474000 1.0
B B11 1 0.50000000 0.50000000 0.20526000 1.0
B B12 1 0.08824200 0.58824200 0.50000000 1.0
B B13 1 0.41175800 0.08824200 0.50000000 1.0
B B14 1 0.58824200 0.91175800 0.50000000 1.0
B B15 1 0.91175800 0.41175800 0.50000000 1.0
B B16 1 0.17376400 0.03890500 0.50000000 1.0
B B17 1 0.96109500 0.17376400 0.50000000 1.0
B B18 1 0.03890500 0.82623600 0.50000000 1.0
B B19 1 0.82623600 0.96109500 0.50000000 1.0
|
[
[
4.144106,
1.3295176602480003,
4.964622160248001
],
[
4.144106,
4.964622160248,
5.940691339752002
],
[
4.144106,
2.3055868397520007,
1.3295176602480006
],
[
4.144106,
5.940691339752001,
2.305586839752001
],
[
2.072053,
2.3718039033240013,
3.3522570188550005
],
[
2.0720529999999995,
4.898405096676001,
3.9179519811450003
],
[
2.0720529999999995,
3.917951981145,
2.3718039033240013
],
[
2.072053,
3.3522570188550005,
4.898405096676002
],
[
0.8506191975599999,
0,
5.20854038792572e-17
],
[
3.2934868024399995,
3.6351045,
3.6351045000000006
],
[
3.29348680244,
0,
2.0166790353210985e-16
],
[
0.8506191975599997,
3.6351045,
3.6351045000000006
],
[
2.0720529999999995,
4.276642282578002,
0.6415377825780005
],
[
2.0720530000000004,
0.6415377825780001,
2.993566717422001
],
[
2.072053,
6.628671217422001,
4.276642282578002
],
[
2.072053,
2.993566717422001,
6.628671217422001
],
[
2.072053,
0.2828474811450001,
1.2633005966760003
],
[
2.072053,
1.263300596676,
6.987361518855002
],
[
2.0720529999999995,
6.006908403324001,
0.2828474811450005
],
[
2.0720529999999995,
6.987361518855002,
6.006908403324002
]
] |
[
[
4.144106,
0,
2.5375330741136707e-16
],
[
-4.45171909049114e-16,
7.270209,
4.45171909049114e-16
],
[
0,
0,
7.270209
]
] |
[
59,
59,
59,
59,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.543194
| 0
| 0
| 127
| 127
|
[
"B",
"Pr"
] |
mp-1176459
|
mp-1176459
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88107400
_cell_length_b 5.88577448
_cell_length_c 7.59184303
_cell_angle_alpha 73.48838487
_cell_angle_beta 72.89562546
_cell_angle_gamma 71.03543075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.30305393
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33310100 0.35502000 0.16158200 1
Mn Mn1 1 0.67844000 0.68407500 0.33155700 1
Mn Mn2 1 0.32393600 0.33463200 0.66580300 1
Mn Mn3 1 0.64409900 0.67027400 0.84106100 1
Mn Mn4 1 0.99420100 0.99173800 0.48668000 1
Mn Mn5 1 0.01978900 0.97564700 0.01330700 1
O O6 1 0.90362000 0.88898800 0.28940700 1
O O7 1 0.30198400 0.70052800 0.00104500 1
F F8 1 0.36357100 0.98503800 0.33177900 1
F F9 1 0.01224700 0.63685000 0.67240300 1
F F10 1 0.09339100 0.08497600 0.71125100 1
F F11 1 0.44972900 0.45350600 0.36433200 1
F F12 1 0.76093200 0.76122700 0.03587800 1
F F13 1 0.23442200 0.23261500 0.96529400 1
F F14 1 0.56516300 0.56919400 0.62909000 1
F F15 1 0.63439900 0.03264900 0.66293700 1
F F16 1 0.96760000 0.36167600 0.33861000 1
F F17 1 0.71937300 0.28136600 0.99798400 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88107400
_cell_length_b 5.88577448
_cell_length_c 7.59184303
_cell_angle_alpha 73.48838487
_cell_angle_beta 72.89562546
_cell_angle_gamma 71.03543075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.30305396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33310100 0.35502000 0.16158200 1.0
Mn Mn1 1 0.67844000 0.68407500 0.33155700 1.0
Mn Mn2 1 0.32393600 0.33463200 0.66580300 1.0
Mn Mn3 1 0.64409900 0.67027400 0.84106100 1.0
Mn Mn4 1 0.99420100 0.99173800 0.48668000 1.0
Mn Mn5 1 0.01978900 0.97564700 0.01330700 1.0
O O6 1 0.90362000 0.88898800 0.28940700 1.0
O O7 1 0.30198400 0.70052800 0.00104500 1.0
F F8 1 0.36357100 0.98503800 0.33177900 1.0
F F9 1 0.01224700 0.63685000 0.67240300 1.0
F F10 1 0.09339100 0.08497600 0.71125100 1.0
F F11 1 0.44972900 0.45350600 0.36433200 1.0
F F12 1 0.76093200 0.76122700 0.03587800 1.0
F F13 1 0.23442200 0.23261500 0.96529400 1.0
F F14 1 0.56516300 0.56919400 0.62909000 1.0
F F15 1 0.63439900 0.03264900 0.66293700 1.0
F F16 1 0.96760000 0.36167600 0.33861000 1.0
F F17 1 0.71937300 0.28136600 0.99798400 1.0
|
[
[
2.400096767812481,
1.932636711290982,
2.3967460959139446
],
[
4.830384888580713,
3.7239267034994605,
4.8349445210380635
],
[
2.318273184304765,
1.8216497323326117,
6.174755131112611
],
[
4.6168398983328105,
3.6487976424535287,
8.620532979353706
],
[
7.06261633961,
5.398764201403571,
7.073443350288488
],
[
1.5615681344960475,
5.3111689748772255,
1.7673104461959726
],
[
6.400722757907518,
4.839419876900308,
5.2472199445316114
],
[
2.7387997360649083,
3.8134925640449806,
1.7021150564265075
],
[
3.5079121776534543,
5.362291140827689,
4.795449530303325
],
[
1.0155407213933616,
3.466846063843338,
6.191280724645586
],
[
0.6512667698494524,
0.46258728290987117,
5.7033919200139565
],
[
3.202060834755831,
2.4687689267949073,
4.302470781168331
],
[
5.408758181071079,
4.143922161641317,
2.861941973499077
],
[
1.6634667955039069,
1.266295669531158,
8.12295778663137
],
[
4.022884881758741,
3.0985443643923136,
6.705660611874867
],
[
3.614463689550423,
0.17773267981223387,
6.184849971361372
],
[
5.976483006345896,
1.9688702472899475,
4.849343241013732
],
[
4.461825856120828,
1.5316834570139666,
9.291506281207907
]
] |
[
[
5.620957402123433,
0,
1.7297020775236966
],
[
1.4865366351410159,
5.443740384459979,
1.6727942755767669
],
[
0,
0,
7.59184303
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.72566
| 0
| 0.048915
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-1078825
|
mp-1078825
|
SrCd2Pd
|
# generated using pymatgen
data_SrCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81639313
_cell_length_b 5.81639313
_cell_length_c 8.23798300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.06376996
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCd2Pd
_chemical_formula_sum 'Sr2 Cd4 Pd2'
_cell_volume 200.26044826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93686400 0.06313600 0.25000000 1
Sr Sr1 1 0.06313600 0.93686400 0.75000000 1
Cd Cd2 1 0.64972900 0.35027100 0.44523600 1
Cd Cd3 1 0.35027100 0.64972900 0.55476400 1
Cd Cd4 1 0.64972900 0.35027100 0.05476400 1
Cd Cd5 1 0.35027100 0.64972900 0.94523600 1
Pd Pd6 1 0.22223600 0.77776400 0.25000000 1
Pd Pd7 1 0.77776400 0.22223600 0.75000000 1
|
# generated using pymatgen
data_SrCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53933200
_cell_length_b 10.71056400
_cell_length_c 8.23798300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCd2Pd
_chemical_formula_sum 'Sr4 Cd8 Pd4'
_cell_volume 400.52089644
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.06313600 0.75000000 1.0
Sr Sr1 1 0.50000000 0.43686400 0.25000000 1.0
Sr Sr2 1 0.50000000 0.56313600 0.75000000 1.0
Sr Sr3 1 0.00000000 0.93686400 0.25000000 1.0
Cd Cd4 1 0.00000000 0.35027100 0.94523600 1.0
Cd Cd5 1 0.50000000 0.14972900 0.05476400 1.0
Cd Cd6 1 0.00000000 0.35027100 0.55476400 1.0
Cd Cd7 1 0.50000000 0.14972900 0.44523600 1.0
Cd Cd8 1 0.50000000 0.85027100 0.94523600 1.0
Cd Cd9 1 0.00000000 0.64972900 0.05476400 1.0
Cd Cd10 1 0.50000000 0.85027100 0.55476400 1.0
Cd Cd11 1 0.00000000 0.64972900 0.44523600 1.0
Pd Pd12 1 0.50000000 0.27776400 0.75000000 1.0
Pd Pd13 1 0.00000000 0.22223600 0.25000000 1.0
Pd Pd14 1 0.00000000 0.77776400 0.75000000 1.0
Pd Pd15 1 0.50000000 0.72223600 0.25000000 1.0
|
[
[
1.0558522401665273e-15,
0.676222168609232,
6.17848725
],
[
2.2696659999271964,
4.679059830640264,
2.0594957500000013
],
[
8.126303386005411e-16,
3.7515999623182408,
4.570136401012001
],
[
2.2696659999271964,
1.6036820369312557,
3.6678465989880005
],
[
8.126303386005411e-16,
3.7515999623182408,
7.786838098988
],
[
2.2696659999271964,
1.6036820369312557,
0.4511449010120012
],
[
2.2696659999271964,
2.9750090984790742,
6.178487250000001
],
[
4.532752996385569e-16,
2.3802729007704215,
2.0594957500000004
]
] |
[
[
4.539331999854392,
0,
1.2858881007256625e-15
],
[
-2.2696659999271955,
5.355281999249496,
3.5615136146185775e-16
],
[
0,
0,
8.237983
]
] |
[
38,
38,
48,
48,
48,
48,
46,
46
] |
[
1,
1,
1
] | -0.488721
| 0
| 0
| 63
| 63
|
[
"Cd",
"Pd",
"Sr"
] |
mp-10912
|
mp-10912
|
BaPr2FeS5
|
# generated using pymatgen
data_BaPr2FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79457240
_cell_length_b 8.79457240
_cell_length_c 8.79457240
_cell_angle_alpha 126.28914881
_cell_angle_beta 126.28914881
_cell_angle_gamma 79.41342297
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPr2FeS5
_chemical_formula_sum 'Ba2 Pr4 Fe2 S10'
_cell_volume 427.16185452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.00000000 1
Ba Ba1 1 0.25000000 0.25000000 0.00000000 1
Pr Pr2 1 0.83807700 0.66192300 0.50000000 1
Pr Pr3 1 0.66192300 0.16192300 0.82384600 1
Pr Pr4 1 0.33807700 0.83807700 0.17615400 1
Pr Pr5 1 0.16192300 0.33807700 0.50000000 1
Fe Fe6 1 0.25000000 0.75000000 0.50000000 1
Fe Fe7 1 0.75000000 0.25000000 0.50000000 1
S S8 1 0.98853600 0.48853600 0.20458000 1
S S9 1 0.71604400 0.21604400 0.20458000 1
S S10 1 0.01146400 0.51146400 0.79542000 1
S S11 1 0.51146400 0.71604400 0.50000000 1
S S12 1 0.21604400 0.01146400 0.50000000 1
S S13 1 0.48853600 0.28395600 0.50000000 1
S S14 1 0.78395600 0.98853600 0.50000000 1
S S15 1 0.28395600 0.78395600 0.79542000 1
S S16 1 0.00000000 0.00000000 0.00000000 1
S S17 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaPr2FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94573400
_cell_length_b 7.94573400
_cell_length_c 13.53176401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPr2FeS5
_chemical_formula_sum 'Ba4 Pr8 Fe4 S20'
_cell_volume 854.32370993
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.75000000 1.0
Pr Pr4 1 0.83807700 0.66192300 0.50000000 1.0
Pr Pr5 1 0.66192300 0.16192300 0.50000000 1.0
Pr Pr6 1 0.33807700 0.83807700 0.50000000 1.0
Pr Pr7 1 0.16192300 0.33807700 0.50000000 1.0
Pr Pr8 1 0.33807700 0.16192300 0.00000000 1.0
Pr Pr9 1 0.16192300 0.66192300 0.00000000 1.0
Pr Pr10 1 0.83807700 0.33807700 0.00000000 1.0
Pr Pr11 1 0.66192300 0.83807700 0.00000000 1.0
Fe Fe12 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe13 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe15 1 0.00000000 0.50000000 0.75000000 1.0
S S16 1 0.85229000 0.35229000 0.36375400 1.0
S S17 1 0.35229000 0.85229000 0.13624600 1.0
S S18 1 0.64771000 0.14771000 0.13624600 1.0
S S19 1 0.14771000 0.35229000 0.13624600 1.0
S S20 1 0.85229000 0.64771000 0.13624600 1.0
S S21 1 0.35229000 0.14771000 0.36375400 1.0
S S22 1 0.64771000 0.85229000 0.36375400 1.0
S S23 1 0.14771000 0.64771000 0.36375400 1.0
S S24 1 0.00000000 0.00000000 0.50000000 1.0
S S25 1 0.50000000 0.50000000 0.50000000 1.0
S S26 1 0.35229000 0.85229000 0.86375400 1.0
S S27 1 0.85229000 0.35229000 0.63624600 1.0
S S28 1 0.14771000 0.64771000 0.63624600 1.0
S S29 1 0.64771000 0.85229000 0.63624600 1.0
S S30 1 0.35229000 0.14771000 0.63624600 1.0
S S31 1 0.85229000 0.64771000 0.86375400 1.0
S S32 1 0.14771000 0.35229000 0.86375400 1.0
S S33 1 0.64771000 0.14771000 0.86375400 1.0
S S34 1 0.50000000 0.50000000 0.00000000 1.0
S S35 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.9534582546601227,
5.138868049333472,
-0.9868319221353081
],
[
1.3178194182200407,
1.7129560164444906,
2.6025801592882307
],
[
5.326488018894881,
2.316444124686016,
-4.221701377450923
],
[
3.1690195285166856,
5.742356157574999,
-5.384118122052057
],
[
2.102258144363477,
1.1094679082029648,
6.999866359204979
],
[
-0.05521034601471829,
4.535379941091947,
-2.9571227853961544
],
[
0.4090679775795476,
5.138868049333473,
0.807874118812764
],
[
4.862209695300616,
1.7129560164444908,
0.8078741183401577
],
[
5.582672485090729,
5.371528587311029,
-3.965753576702457
],
[
4.146291489452268,
3.50446134397906,
1.9920897322384694
],
[
-0.3113948122105662,
1.4802954784669347,
5.58150181385538
],
[
3.6048202043224733,
0.07854931109007841,
4.521117696428249
],
[
0.23007647291922886,
4.906207511355918,
3.052473849665599
],
[
1.6664574685576907,
6.773274754687885,
-2.9053694592753265
],
[
5.041201199960933,
1.9456165544220472,
-1.436725612512677
],
[
1.1249861834278954,
3.3473627217989033,
-0.3763414950855477
],
[
0,
0,
0
],
[
2.6356388364400813,
3.425912032888981,
-3.5894120814235384
]
] |
[
[
7.08878055416115,
0,
-3.589412081896145
],
[
-1.8175028812809861,
6.851824065777964,
-3.5894120809509333
],
[
0,
0,
8.7945724
]
] |
[
56,
56,
59,
59,
59,
59,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.964228
| 0
| 0.030719
| 140
| 140
|
[
"Ba",
"Fe",
"Pr",
"S"
] |
mp-1646508
|
mp-1646508
|
CaLaFeWO6
|
# generated using pymatgen
data_CaLaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61682870
_cell_length_b 8.00098889
_cell_length_c 5.80025014
_cell_angle_alpha 89.80916813
_cell_angle_beta 91.52265997
_cell_angle_gamma 89.27214746
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeWO6
_chemical_formula_sum 'Ca2 La2 Fe2 W2 O12'
_cell_volume 260.54948723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52583300 0.25176200 0.55316200 1
Ca Ca1 1 0.01799900 0.75278800 0.94720200 1
La La2 1 0.98408300 0.24677400 0.04758700 1
La La3 1 0.47473600 0.74765800 0.45078700 1
Fe Fe4 1 0.49900700 0.50028500 0.00078400 1
Fe Fe5 1 0.99731800 0.00047400 0.50028600 1
W W6 1 0.99959500 0.49877600 0.50294900 1
W W7 1 0.50098900 0.99841700 0.99690700 1
O O8 1 0.60591500 0.76640300 0.03102100 1
O O9 1 0.10730100 0.26711300 0.47012900 1
O O10 1 0.21216500 0.94942200 0.19274600 1
O O11 1 0.70496400 0.44923000 0.29969300 1
O O12 1 0.19174900 0.56150400 0.21893300 1
O O13 1 0.70048100 0.05886300 0.28812400 1
O O14 1 0.89862500 0.73318000 0.53661900 1
O O15 1 0.40194500 0.23352800 0.96258300 1
O O16 1 0.29171400 0.55173400 0.70805400 1
O O17 1 0.78658500 0.05098300 0.79953600 1
O O18 1 0.29576500 0.94179500 0.71012700 1
O O19 1 0.80323100 0.43931200 0.78277100 1
|
# generated using pymatgen
data_CaLaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61682870
_cell_length_b 5.80025014
_cell_length_c 8.00098889
_cell_angle_alpha 90.19083187
_cell_angle_beta 90.72785254
_cell_angle_gamma 91.52265997
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeWO6
_chemical_formula_sum 'Ca2 La2 Fe2 W2 O12'
_cell_volume 260.54948720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52583300 0.55316200 0.74823800 1.0
Ca Ca1 1 0.01799900 0.94720200 0.24721200 1.0
La La2 1 0.98408300 0.04758700 0.75322600 1.0
La La3 1 0.47473600 0.45078700 0.25234200 1.0
Fe Fe4 1 0.49900700 0.00078400 0.49971500 1.0
Fe Fe5 1 0.99731800 0.50028600 0.99952600 1.0
W W6 1 0.99959500 0.50294900 0.50122400 1.0
W W7 1 0.50098900 0.99690700 0.00158300 1.0
O O8 1 0.60591500 0.03102100 0.23359700 1.0
O O9 1 0.10730100 0.47012900 0.73288700 1.0
O O10 1 0.21216500 0.19274600 0.05057800 1.0
O O11 1 0.70496400 0.29969300 0.55077000 1.0
O O12 1 0.19174900 0.21893300 0.43849600 1.0
O O13 1 0.70048100 0.28812400 0.94113700 1.0
O O14 1 0.89862500 0.53661900 0.26682000 1.0
O O15 1 0.40194500 0.96258300 0.76647200 1.0
O O16 1 0.29171400 0.70805400 0.44826600 1.0
O O17 1 0.78658500 0.79953600 0.94901700 1.0
O O18 1 0.29576500 0.71012700 0.05820500 1.0
O O19 1 0.80323100 0.78277100 0.56068800 1.0
|
[
[
2.8678762902173083,
3.207323438079339,
5.938438917537417
],
[
-0.04514355757300647,
5.492031584229622,
1.9583576630307231
],
[
5.519632979296738,
0.27591718239481655,
5.955418207493143
],
[
2.5967013992369856,
2.613736501570012,
1.976404089739833
],
[
2.802489648547846,
0.00454575978728511,
3.962594352296039
],
[
5.524076290331638,
2.90073977160933,
7.916371958599149
],
[
5.536453653111881,
2.916180279662315,
3.9292492811719706
],
[
2.6598359919390986,
5.780229275845701,
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],
[
3.398257014976743,
0.17986481423644282,
1.8251750600357937
],
[
0.5300623774692879,
2.725884570199691,
5.847082503745021
],
[
1.16184143511415,
1.117572724438845,
0.3858122536821285
],
[
3.9130747709741653,
1.7376688621566763,
4.350615111240139
],
[
1.0431346629377538,
1.2694092187623587,
3.4904906701299607
],
[
3.889682626505752,
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7.474480504079544
],
[
4.964170115077979,
3.111404427669827,
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],
[
2.10886676921688,
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[
1.5290632515412748,
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],
[
4.294321263802511,
4.635840047559671,
7.521504956418642
],
[
1.551495150922439,
4.1174320924303665,
0.430875806483063
],
[
4.390399695651337,
4.538633844965494,
4.41362510769425
]
] |
[
[
5.616375492715226,
0,
-0.07135103342979385
],
[
-0.1543838590568726,
5.7981629939861,
-0.019318535215565032
],
[
0,
0,
8.000988889999999
]
] |
[
20,
20,
57,
57,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.788166
| 2.471
| 0.034483
| 1
| 1
|
[
"Ca",
"Fe",
"La",
"O",
"W"
] |
mp-1217572
|
mp-1217572
|
TbDy3Al8
|
# generated using pymatgen
data_TbDy3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64105006
_cell_length_b 9.64105006
_cell_length_c 9.64105046
_cell_angle_alpha 33.55568928
_cell_angle_beta 33.55568928
_cell_angle_gamma 33.55569064
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbDy3Al8
_chemical_formula_sum 'Tb1 Dy3 Al8'
_cell_volume 243.87538334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81250700 0.81250700 0.81250700 1
Dy Dy1 1 0.31260600 0.31260600 0.31260600 1
Dy Dy2 1 0.68752800 0.68752800 0.68752800 1
Dy Dy3 1 0.18735100 0.18735100 0.18735100 1
Al Al4 1 0.50004400 0.50004400 0.50004400 1
Al Al5 1 0.00004000 0.00004000 0.00004000 1
Al Al6 1 0.24981400 0.24981400 0.75020300 1
Al Al7 1 0.74993200 0.74993200 0.25022800 1
Al Al8 1 0.24981400 0.75020300 0.24981400 1
Al Al9 1 0.74993200 0.25022800 0.74993200 1
Al Al10 1 0.75020300 0.24981400 0.24981400 1
Al Al11 1 0.25022800 0.74993200 0.74993200 1
|
# generated using pymatgen
data_TbDy3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56600195
_cell_length_b 5.56600195
_cell_length_c 27.26916770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbDy3Al8
_chemical_formula_sum 'Tb3 Dy9 Al24'
_cell_volume 731.62615432
_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
Tb Tb0 1 0.66666667 0.33333333 0.14584033 1.0
Tb Tb1 1 0.33333333 0.66666667 0.47917367 1.0
Tb Tb2 1 0.00000000 0.00000000 0.81250700 1.0
Dy Dy3 1 0.00000000 0.00000000 0.31260600 1.0
Dy Dy4 1 0.66666667 0.33333333 0.02086133 1.0
Dy Dy5 1 0.00000000 0.00000000 0.18735100 1.0
Dy Dy6 1 0.66666667 0.33333333 0.64593933 1.0
Dy Dy7 1 0.33333333 0.66666667 0.35419467 1.0
Dy Dy8 1 0.66666667 0.33333333 0.52068433 1.0
Dy Dy9 1 0.33333333 0.66666667 0.97927267 1.0
Dy Dy10 1 0.00000000 0.00000000 0.68752800 1.0
Dy Dy11 1 0.33333333 0.66666667 0.85401767 1.0
Al Al12 1 0.33333333 0.66666667 0.16671067 1.0
Al Al13 1 0.00000000 0.00000000 0.00004000 1.0
Al Al14 1 0.16653700 0.33307400 0.08327700 1.0
Al Al15 1 0.49990133 0.99980267 0.25003067 1.0
Al Al16 1 0.16653700 0.83346300 0.08327700 1.0
Al Al17 1 0.49990133 0.50009867 0.25003067 1.0
Al Al18 1 0.66692600 0.83346300 0.08327700 1.0
Al Al19 1 0.00019733 0.50009867 0.25003067 1.0
Al Al20 1 0.00000000 0.00000000 0.50004400 1.0
Al Al21 1 0.66666667 0.33333333 0.33337333 1.0
Al Al22 1 0.83320367 0.66640733 0.41661033 1.0
Al Al23 1 0.16656800 0.33313600 0.58336400 1.0
Al Al24 1 0.83320367 0.16679633 0.41661033 1.0
Al Al25 1 0.16656800 0.83343200 0.58336400 1.0
Al Al26 1 0.33359267 0.16679633 0.41661033 1.0
Al Al27 1 0.66686400 0.83343200 0.58336400 1.0
Al Al28 1 0.66666667 0.33333333 0.83337733 1.0
Al Al29 1 0.33333333 0.66666667 0.66670667 1.0
Al Al30 1 0.49987033 0.99974067 0.74994367 1.0
Al Al31 1 0.83323467 0.66646933 0.91669733 1.0
Al Al32 1 0.49987033 0.50012967 0.74994367 1.0
Al Al33 1 0.83323467 0.16676533 0.91669733 1.0
Al Al34 1 0.00025933 0.50012967 0.74994367 1.0
Al Al35 1 0.33353067 0.16676533 0.91669733 1.0
|
[
[
6.298058594612454,
3.8567350801433795,
8.033784363837377
],
[
2.4231310069050735,
1.4838500178623708,
1.604022513835188
],
[
5.3292976299732935,
3.2634960144107277,
11.24696554296936
],
[
1.452230658639541,
0.8893008601771334,
4.824299589121247
],
[
3.8760360364703197,
2.3735638418071674,
6.4260853530817785
],
[
0.00031005559802499937,
0.00018986839892546796,
9.640022069253034
],
[
1.9364057291254297,
1.185794605229171,
8.03516516979618
],
[
5.8130153684520955,
3.5597097035743506,
4.819194157688847
],
[
4.603010588612903,
1.1857946052291712,
8.839135849184183
],
[
3.1500609176041987,
3.5597097035743506,
4.016324061877586
],
[
3.148511135641242,
3.560996061977071,
8.839135849184183
],
[
4.602569255412885,
1.1877597431580498,
4.016324061877586
]
] |
[
[
5.32906370741058,
0,
1.6066913529034426
],
[
2.4223262432144033,
4.746709973136698,
1.6066913529034428
],
[
0,
0,
9.64105046
]
] |
[
65,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.528777
| 0
| 0
| 160
| 160
|
[
"Al",
"Dy",
"Tb"
] |
mp-13094
|
mp-13094
|
YAl2Ni
|
# generated using pymatgen
data_YAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52979943
_cell_length_b 5.52979943
_cell_length_c 6.87132700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.01817975
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl2Ni
_chemical_formula_sum 'Y2 Al4 Ni2'
_cell_volume 143.25008427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06057300 0.93942700 0.25000000 1
Y Y1 1 0.93942700 0.06057300 0.75000000 1
Al Al2 1 0.65839300 0.34160700 0.94521500 1
Al Al3 1 0.34160700 0.65839300 0.05478500 1
Al Al4 1 0.34160700 0.65839300 0.44521500 1
Al Al5 1 0.65839300 0.34160700 0.55478500 1
Ni Ni6 1 0.78387500 0.21612500 0.25000000 1
Ni Ni7 1 0.21612500 0.78387500 0.75000000 1
|
# generated using pymatgen
data_YAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05172400
_cell_length_b 10.29068800
_cell_length_c 6.87132700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl2Ni
_chemical_formula_sum 'Y4 Al8 Ni4'
_cell_volume 286.50016866
_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 0.43942700 0.75000000 1.0
Y Y1 1 0.00000000 0.06057300 0.25000000 1.0
Y Y2 1 0.00000000 0.93942700 0.75000000 1.0
Y Y3 1 0.50000000 0.56057300 0.25000000 1.0
Al Al4 1 0.00000000 0.34160700 0.44521500 1.0
Al Al5 1 0.50000000 0.15839300 0.55478500 1.0
Al Al6 1 0.50000000 0.15839300 0.94521500 1.0
Al Al7 1 0.00000000 0.34160700 0.05478500 1.0
Al Al8 1 0.50000000 0.84160700 0.44521500 1.0
Al Al9 1 0.00000000 0.65839300 0.55478500 1.0
Al Al10 1 0.00000000 0.65839300 0.94521500 1.0
Al Al11 1 0.50000000 0.84160700 0.05478500 1.0
Ni Ni12 1 0.00000000 0.21612500 0.75000000 1.0
Ni Ni13 1 0.50000000 0.28387500 0.25000000 1.0
Ni Ni14 1 0.50000000 0.71612500 0.75000000 1.0
Ni Ni15 1 0.00000000 0.78387500 0.25000000 1.0
|
[
[
2.0258620003246817,
4.522006156914658,
5.1534952500000015
],
[
6.209318721185195e-17,
0.6233378443809582,
1.7178317499999993
],
[
-5.920368035132913e-16,
3.5153710565011833,
0.37644564969500044
],
[
2.025862000324682,
1.6299729447944336,
6.494881350305001
],
[
2.025862000324682,
1.6299729447944336,
3.812109149695001
],
[
-5.920368035132913e-16,
3.5153710565011833,
3.059217850305001
],
[
-3.95074783526056e-16,
2.22407494456003,
5.153495250000001
],
[
2.0258620003246812,
2.9212690567355866,
1.7178317500000002
]
] |
[
[
4.051724000649365,
0,
1.1477599964106434e-15
],
[
-2.025862000324684,
5.1453440012956175,
3.386025585938179e-16
],
[
0,
0,
6.871327
]
] |
[
39,
39,
13,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.646908
| 0
| 0
| 63
| 63
|
[
"Y",
"Al",
"Ni"
] |
mp-1094617
|
mp-1094617
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05794865
_cell_length_b 5.05794865
_cell_length_c 5.05794844
_cell_angle_alpha 35.80240469
_cell_angle_beta 35.80240469
_cell_angle_gamma 35.80240490
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg1 Ga1'
_cell_volume 39.59292995
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10938996
_cell_length_b 3.10938996
_cell_length_c 14.18593236
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg3 Ga3'
_cell_volume 118.77879108
_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 1.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.66666667 0.33333333 0.33333333 1.0
Ga Ga5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.1419629865502428,
1.3227845617314513,
3.484727690622546
],
[
0,
0,
0
]
] |
[
[
2.9588580532447226,
0,
0.9557534706225476
],
[
1.3250679198557624,
2.6455691234629026,
0.9557534706225476
],
[
0,
0,
5.05794844
]
] |
[
12,
31
] |
[
1,
1,
1
] | -0.086493
| 0
| 0.061826
| 166
| 166
|
[
"Ga",
"Mg"
] |
mp-560569
|
mp-560569
|
KPrPdO3
|
# generated using pymatgen
data_KPrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01153948
_cell_length_b 7.01153948
_cell_length_c 7.59068081
_cell_angle_alpha 75.52654551
_cell_angle_beta 75.52654551
_cell_angle_gamma 33.05952983
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPrPdO3
_chemical_formula_sum 'K2 Pr2 Pd2 O6'
_cell_volume 196.52862688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35668100 0.35668100 0.56542900 1
K K1 1 0.64331900 0.64331900 0.43457100 1
Pr Pr2 1 0.64955800 0.64955800 0.92042300 1
Pr Pr3 1 0.35044200 0.35044200 0.07957700 1
Pd Pd4 1 0.00653600 0.00653600 0.22754800 1
Pd Pd5 1 0.99346400 0.99346400 0.77245200 1
O O6 1 0.83183500 0.83183500 0.86601900 1
O O7 1 0.84791200 0.84791200 0.28063600 1
O O8 1 0.49325800 0.49325800 0.80965700 1
O O9 1 0.15208800 0.15208800 0.71936400 1
O O10 1 0.16816500 0.16816500 0.13398100 1
O O11 1 0.50674200 0.50674200 0.19034300 1
|
# generated using pymatgen
data_KPrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.44353400
_cell_length_b 3.98975400
_cell_length_c 7.59068081
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.11194974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPrPdO3
_chemical_formula_sum 'K4 Pr4 Pd4 O12'
_cell_volume 393.05725405
_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 0.85668100 0.50000000 0.43457100 1.0
K K1 1 0.64331900 0.00000000 0.56542900 1.0
K K2 1 0.35668100 0.00000000 0.43457100 1.0
K K3 1 0.14331900 0.50000000 0.56542900 1.0
Pr Pr4 1 0.64955800 0.00000000 0.07957700 1.0
Pr Pr5 1 0.85044200 0.50000000 0.92042300 1.0
Pr Pr6 1 0.14955800 0.50000000 0.07957700 1.0
Pr Pr7 1 0.35044200 0.00000000 0.92042300 1.0
Pd Pd8 1 0.50653600 0.50000000 0.77245200 1.0
Pd Pd9 1 0.99346400 0.00000000 0.22754800 1.0
Pd Pd10 1 0.00653600 0.00000000 0.77245200 1.0
Pd Pd11 1 0.49346400 0.50000000 0.22754800 1.0
O O12 1 0.83183500 0.00000000 0.13398100 1.0
O O13 1 0.84791200 0.00000000 0.71936400 1.0
O O14 1 0.99325800 0.50000000 0.19034300 1.0
O O15 1 0.65208800 0.50000000 0.28063600 1.0
O O16 1 0.66816500 0.50000000 0.86601900 1.0
O O17 1 0.50674200 0.00000000 0.80965700 1.0
O O18 1 0.33183500 0.50000000 0.13398100 1.0
O O19 1 0.34791200 0.50000000 0.71936400 1.0
O O20 1 0.49325800 0.00000000 0.19034300 1.0
O O21 1 0.15208800 0.00000000 0.28063600 1.0
O O22 1 0.16816500 0.00000000 0.86601900 1.0
O O23 1 0.00674200 0.50000000 0.80965700 1.0
|
[
[
1.9948770008581451,
1.860084768111403,
3.7896854604411803
],
[
-2.4880057346657215e-16,
4.629231959298793,
2.0485912744665082
],
[
-2.1476569237938053e-16,
4.5482582651741685,
5.758405225415629
],
[
1.9948770008581451,
1.941058462236029,
0.0798715094920581
],
[
1.9948770008581451,
6.404488379149489,
-0.0022524120688241036
],
[
4.382810165175537e-16,
0.08482834826070733,
5.840529146976514
],
[
2.7418766796817845e-16,
2.182551894929871,
5.984287741819593
],
[
-1.2872623176628946e-16,
1.9738944048767235,
1.5971790378498807
],
[
1.9948770008581453,
0.0875019467523994,
6.1222184360336245
],
[
1.994877000858145,
4.515422322533471,
4.241097697057807
],
[
1.9948770008581451,
4.306764832480324,
-0.1460110069119042
],
[
-6.212901480594837e-17,
6.401814780657795,
-0.28394170112593586
]
] |
[
[
3.9897540017162907,
0,
2.4430197337935995e-16
],
[
-1.9948770008581458,
6.489316727410195,
-1.752404075092311
],
[
0,
0,
7.59068081
]
] |
[
19,
19,
59,
59,
46,
46,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.264415
| 0.6648
| 0.007944
| 12
| 12
|
[
"K",
"O",
"Pd",
"Pr"
] |
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