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-975997 | mp-975997 | NaLi2Pb | # generated using pymatgen
data_NaLi2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98083047
_cell_length_b 4.98083047
_cell_length_c 4.98083047
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi2Pb
_chemical_formula_sum 'Na1 Li2 Pb1'
_cell_volume 87.37562234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NaLi2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04395800
_cell_length_b 7.04395800
_cell_length_c 7.04395800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi2Pb
_chemical_formula_sum 'Na4 Li8 Pb4'
_cell_volume 349.50248974
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Li Li4 1 0.75000000 0.25000000 0.75000000 1.0
Li Li5 1 0.75000000 0.25000000 0.25000000 1.0
Li Li6 1 0.75000000 0.75000000 0.25000000 1.0
Li Li7 1 0.75000000 0.75000000 0.75000000 1.0
Li Li8 1 0.25000000 0.25000000 0.25000000 1.0
Li Li9 1 0.25000000 0.25000000 0.75000000 1.0
Li Li10 1 0.25000000 0.75000000 0.75000000 1.0
Li Li11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.875683812642391,
2.0334155244678183,
4.980830469999999
],
[
4.313525718963586,
3.0501232867017283,
7.471245704999999
],
[
1.4378419063211951,
1.0167077622339094,
2.490415235
],
[
0,
0,
0
]
] | [
[
4.313525718963586,
0,
2.4904152349999995
],
[
1.437841906321195,
4.066831048935637,
2.490415235
],
[
0,
0,
4.980830469999999
]
] | [
11,
3,
3,
82
] | [
1,
1,
1
] | -0.246493 | 0 | 0.020589 | 225 | 225 | [
"Na",
"Li",
"Pb"
] |
mp-675406 | mp-675406 | Yb(HoS2)2 | # generated using pymatgen
data_Yb(HoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19842247
_cell_length_b 7.19842247
_cell_length_c 7.19842247
_cell_angle_alpha 109.39706072
_cell_angle_beta 109.39706072
_cell_angle_gamma 109.61964249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(HoS2)2
_chemical_formula_sum 'Yb2 Ho4 S8'
_cell_volume 287.13617973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.49779700 0.87500000 0.12279700 1
Ho Ho3 1 0.75220300 0.37500000 0.87720300 1
Ho Ho4 1 0.12500000 0.24779700 0.62279700 1
Ho Ho5 1 0.62500000 0.50220300 0.37720300 1
S S6 1 0.01643800 0.61907300 0.74980300 1
S S7 1 0.86907300 0.76643800 0.24980300 1
S S8 1 0.38092700 0.13073000 0.39736400 1
S S9 1 0.73336500 0.98356200 0.60263600 1
S S10 1 0.86927000 0.26663500 0.25019700 1
S S11 1 0.38073000 0.13092700 0.89736400 1
S S12 1 0.23356200 0.48336500 0.10263600 1
S S13 1 0.51663500 0.61927000 0.75019700 1
| # generated using pymatgen
data_Yb(HoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31962800
_cell_length_b 8.31962800
_cell_length_c 8.29679000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(HoS2)2
_chemical_formula_sum 'Yb4 Ho8 S16'
_cell_volume 574.27235865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb1 1 0.50000000 0.00000000 0.25000000 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.50000000 0.75000000 1.0
Ho Ho4 1 0.37279700 0.25000000 0.87500000 1.0
Ho Ho5 1 0.12720300 0.25000000 0.37500000 1.0
Ho Ho6 1 0.75000000 0.37279700 0.12500000 1.0
Ho Ho7 1 0.75000000 0.12720300 0.62500000 1.0
Ho Ho8 1 0.87279700 0.75000000 0.37500000 1.0
Ho Ho9 1 0.62720300 0.75000000 0.87500000 1.0
Ho Ho10 1 0.25000000 0.87279700 0.62500000 1.0
Ho Ho11 1 0.25000000 0.62720300 0.12500000 1.0
S S12 1 0.57358400 0.67621900 0.19285400 1.0
S S13 1 0.67621900 0.07358400 0.94285400 1.0
S S14 1 0.82378100 0.07358400 0.30714600 1.0
S S15 1 0.67621900 0.42641600 0.80714600 1.0
S S16 1 0.92641600 0.82378100 0.69285400 1.0
S S17 1 0.07358400 0.32378100 0.05714600 1.0
S S18 1 0.42641600 0.17621900 0.55714600 1.0
S S19 1 0.82378100 0.42641600 0.44285400 1.0
S S20 1 0.07358400 0.17621900 0.69285400 1.0
S S21 1 0.17621900 0.57358400 0.44285400 1.0
S S22 1 0.32378100 0.57358400 0.80714600 1.0
S S23 1 0.17621900 0.92641600 0.30714600 1.0
S S24 1 0.42641600 0.32378100 0.19285400 1.0
S S25 1 0.57358400 0.82378100 0.55714600 1.0
S S26 1 0.92641600 0.67621900 0.05714600 1.0
S S27 1 0.32378100 0.92641600 0.94285400 1.0
| [
[
2.5485222092764843,
1.4686935685236424,
3.5992112349465675
],
[
0,
0,
0
],
[
3.4094175510384424,
4.419022833296759,
-1.2158199662272429
],
[
-0.8515632448959963,
2.924445009321455,
4.8018517249398736
],
[
0.44515543745039005,
3.67173392130910... | [
[
6.789837826826652,
0,
-2.390687839319864
],
[
-3.385586816547365,
5.874774274094571,
-2.4170467915740033
],
[
0,
0,
7.19842247
]
] | [
70,
70,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.390186 | 2.3618 | 0.01678 | 122 | 122 | [
"Ho",
"S",
"Yb"
] |
mp-754656 | mp-754656 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10737297
_cell_length_b 5.08584203
_cell_length_c 5.12107447
_cell_angle_alpha 106.00503957
_cell_angle_beta 86.70487350
_cell_angle_gamma 84.84339280
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li2 Mn2 O4'
_cell_volume 77.19293841
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999900 0.49999900 0.50000000 1
Li Li1 1 0.49999900 0.99999900 0.50000000 1
Mn Mn2 1 0.50000000 0.50000200 0.00000000 1
Mn Mn3 1 0.00000300 0.00000100 0.00000100 1
O O4 1 0.52453700 0.25221500 0.23173000 1
O O5 1 0.02453600 0.75221400 0.23173300 1
O O6 1 0.47546300 0.74778400 0.76826900 1
O O7 1 0.97546300 0.24778500 0.76826600 1
| # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50658926
_cell_length_b 2.85835409
_cell_length_c 5.43594458
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.54960101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li2 Mn2 O4'
_cell_volume 77.19380544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.77251075 0.50000000 0.76826850 1.0
O O5 1 0.22748925 0.50000000 0.23173150 1.0
O O6 1 0.27251075 0.00000000 0.76826850 1.0
O O7 1 0.72748925 0.00000000 0.23173150 1.0
| [
[
2.8329323825089507,
2.42947581058755,
1.6807879558175551
],
[
1.5511141487789197,
0.000004858941902891565,
2.47123149623885
],
[
1.2818193109282547,
2.429461233761841,
-0.7904407358651937
],
[
-0.5385892664613102,
4.858937044349391,
3.7187921647181588
... | [
[
3.102235579227222,
0,
-0.17860903018425897
],
[
-0.5385991117671597,
4.858941903291294,
-1.402278050658331
],
[
0,
0,
5.12107447
]
] | [
3,
3,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.15987 | 1.7169 | 0 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-1173991 | mp-1173991 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96564531
_cell_length_b 12.17059035
_cell_length_c 5.09098798
_cell_angle_alpha 83.91050841
_cell_angle_beta 91.20209947
_cell_angle_gamma 86.00640453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 182.19731113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89992100 0.20000200 0.30001700 1
Li Li1 1 0.40001000 0.19999400 0.79999700 1
Li Li2 1 0.31547200 0.39183800 0.09355100 1
Li Li3 1 0.48447700 0.00818200 0.50643200 1
Li Li4 1 0.69764500 0.60142900 0.90782200 1
Li Li5 1 0.10240000 0.79857500 0.69211200 1
Mn Mn6 1 0.81994700 0.39201200 0.60891800 1
Mn Mn7 1 0.21594800 0.59820200 0.39664100 1
Mn Mn8 1 0.98003200 0.00799500 0.99106100 1
Mn Mn9 1 0.58411000 0.80175000 0.20332700 1
O O10 1 0.45959300 0.08789000 0.13071700 1
O O11 1 0.34033400 0.31210200 0.46931200 1
O O12 1 0.84740400 0.30868900 0.92757900 1
O O13 1 0.95244600 0.09130300 0.67248900 1
O O14 1 0.29094800 0.49019800 0.72014500 1
O O15 1 0.50900000 0.90980500 0.87986400 1
O O16 1 0.61947500 0.70027300 0.53686100 1
O O17 1 0.18065400 0.69975500 0.06313800 1
O O18 1 0.99819400 0.89981200 0.32837900 1
O O19 1 0.80198900 0.50019500 0.27163900 1
| # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96564531
_cell_length_b 5.09098798
_cell_length_c 12.17059035
_cell_angle_alpha 96.08949159
_cell_angle_beta 93.99359547
_cell_angle_gamma 91.20209947
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 182.19731155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.91548250 0.79356150 0.30816550 1.0
Li Li3 1 0.08451750 0.20643850 0.69183450 1.0
Li Li4 1 0.29765550 0.60783250 0.09857450 1.0
Li Li5 1 0.70234450 0.39216750 0.90142550 1.0
Mn Mn6 1 0.41995750 0.30892850 0.30799150 1.0
Mn Mn7 1 0.81595850 0.09665150 0.10180150 1.0
Mn Mn8 1 0.58004250 0.69107150 0.69200850 1.0
Mn Mn9 1 0.18404150 0.90334850 0.89819850 1.0
O O10 1 0.05960350 0.83072750 0.61211350 1.0
O O11 1 0.94039650 0.16927250 0.38788650 1.0
O O12 1 0.44741450 0.62758950 0.39131450 1.0
O O13 1 0.55258550 0.37241050 0.60868550 1.0
O O14 1 0.89095850 0.42015550 0.20980550 1.0
O O15 1 0.10904150 0.57984450 0.79019450 1.0
O O16 1 0.21948550 0.23687150 0.99973050 1.0
O O17 1 0.78051450 0.76312850 0.00026950 1.0
O O18 1 0.59820450 0.02838950 0.80019150 1.0
O O19 1 0.40179550 0.97161050 0.19980850 1.0
| [
[
2.6189332071842975,
1.518143391912741,
9.388548835548733
],
[
1.0675932072182324,
4.04813780252458,
9.221879417812078
],
[
0.9197631210005115,
0.47338594965228253,
7.286009051398279
],
[
1.3599829771957395,
2.562642764420527,
11.69744159851814
],
[
... | [
[
2.958444252882585,
0,
-0.2065422651928611
],
[
-0.14476814085219114,
5.060191228872834,
-0.5400606680152875
],
[
0,
0,
12.17059035
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.112984 | 0.7805 | 0.059031 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-1188908 | mp-1188908 | La2Ni7 | # generated using pymatgen
data_La2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01598214
_cell_length_b 5.01598200
_cell_length_c 12.66106125
_cell_angle_alpha 78.57488871
_cell_angle_beta 78.57488993
_cell_angle_gamma 60.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni7
_chemical_formula_sum 'La4 Ni14'
_cell_volume 268.56167196
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94941700 0.94941700 0.15174900 1
La La1 1 0.05058300 0.05058300 0.84825100 1
La La2 1 0.85312400 0.85312400 0.44062800 1
La La3 1 0.14687600 0.14687600 0.55937200 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.72152500 0.72152500 0.83542500 1
Ni Ni6 1 0.27847500 0.27847500 0.16457500 1
Ni Ni7 1 0.61235000 0.61235000 0.16295000 1
Ni Ni8 1 0.38765000 0.38765000 0.83705000 1
Ni Ni9 1 0.00000000 0.50000000 0.00000000 1
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1
Ni Ni12 1 0.39205100 0.39205100 0.32551700 1
Ni Ni13 1 0.89038100 0.39205100 0.32551700 1
Ni Ni14 1 0.39205100 0.89038100 0.32551700 1
Ni Ni15 1 0.60794900 0.60794900 0.67448300 1
Ni Ni16 1 0.10961900 0.60794900 0.67448300 1
Ni Ni17 1 0.60794900 0.10961900 0.67448300 1
| # generated using pymatgen
data_La2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01598214
_cell_length_b 5.01598214
_cell_length_c 36.97623600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni7
_chemical_formula_sum 'La12 Ni42'
_cell_volume 805.68503070
_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
La La0 1 0.33333333 0.66666667 0.71724967 1.0
La La1 1 0.00000000 0.00000000 0.94941700 1.0
La La2 1 0.33333333 0.66666667 0.81354267 1.0
La La3 1 0.00000000 0.00000000 0.85312400 1.0
La La4 1 0.00000000 0.00000000 0.05058300 1.0
La La5 1 0.66666667 0.33333333 0.28275033 1.0
La La6 1 0.00000000 0.00000000 0.14687600 1.0
La La7 1 0.66666667 0.33333333 0.18645733 1.0
La La8 1 0.66666667 0.33333333 0.38391633 1.0
La La9 1 0.33333333 0.66666667 0.61608367 1.0
La La10 1 0.66666667 0.33333333 0.48020933 1.0
La La11 1 0.33333333 0.66666667 0.51979067 1.0
Ni Ni12 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni13 1 0.33333333 0.66666667 0.94514167 1.0
Ni Ni14 1 0.00000000 0.00000000 0.72152500 1.0
Ni Ni15 1 0.66666667 0.33333333 0.72098333 1.0
Ni Ni16 1 0.66666667 0.33333333 0.94568333 1.0
Ni Ni17 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni18 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni19 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni20 1 0.33444667 0.16722333 0.77517233 1.0
Ni Ni21 1 0.83277667 0.16722333 0.77517233 1.0
Ni Ni22 1 0.83277667 0.66555333 0.77517233 1.0
Ni Ni23 1 0.99888667 0.49944333 0.89149433 1.0
Ni Ni24 1 0.50055667 0.49944333 0.89149433 1.0
Ni Ni25 1 0.50055667 0.00111333 0.89149433 1.0
Ni Ni26 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni27 1 0.00000000 0.00000000 0.27847500 1.0
Ni Ni28 1 0.66666667 0.33333333 0.05485833 1.0
Ni Ni29 1 0.33333333 0.66666667 0.05431667 1.0
Ni Ni30 1 0.33333333 0.66666667 0.27901667 1.0
Ni Ni31 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni32 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni33 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni34 1 0.00111333 0.50055667 0.10850567 1.0
Ni Ni35 1 0.49944333 0.50055667 0.10850567 1.0
Ni Ni36 1 0.49944333 0.99888667 0.10850567 1.0
Ni Ni37 1 0.66555333 0.83277667 0.22482767 1.0
Ni Ni38 1 0.16722333 0.83277667 0.22482767 1.0
Ni Ni39 1 0.16722333 0.33444667 0.22482767 1.0
Ni Ni40 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni41 1 0.66666667 0.33333333 0.61180833 1.0
Ni Ni42 1 0.33333333 0.66666667 0.38819167 1.0
Ni Ni43 1 0.00000000 0.00000000 0.38765000 1.0
Ni Ni44 1 0.00000000 0.00000000 0.61235000 1.0
Ni Ni45 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni46 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni47 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni48 1 0.66778000 0.83389000 0.44183900 1.0
Ni Ni49 1 0.16611000 0.83389000 0.44183900 1.0
Ni Ni50 1 0.16611000 0.33222000 0.44183900 1.0
Ni Ni51 1 0.33222000 0.16611000 0.55816100 1.0
Ni Ni52 1 0.83389000 0.16611000 0.55816100 1.0
Ni Ni53 1 0.83389000 0.66778000 0.55816100 1.0
| [
[
0.36796513576402073,
0.21823013757927018,
10.840276458024954
],
[
6.906517116455503,
4.096067898900781,
3.807985860539662
],
[
1.0684468552769948,
0.6336668384060441,
7.374115297681496
],
[
6.206035396942528,
3.680631198074008,
7.27414702088312
],
[
... | [
[
4.916587569253045,
0,
0.9936005727607148
],
[
2.3578946829664775,
4.314298036480052,
0.9936004958039025
],
[
0,
0,
12.66106125
]
] | [
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.315339 | 0 | 0 | 166 | 166 | [
"La",
"Ni"
] |
mp-1095675 | mp-1095675 | CeAsS | # generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94165900
_cell_length_b 3.95095900
_cell_length_c 17.08364700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAsS
_chemical_formula_sum 'Ce4 As4 S4'
_cell_volume 266.04932531
_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 0.78193900 0.25000000 0.85440300 1
Ce Ce1 1 0.71806100 0.25000000 0.35440300 1
Ce Ce2 1 0.21806100 0.75000000 0.14559700 1
Ce Ce3 1 0.28193900 0.75000000 0.64559700 1
As As4 1 0.77908000 0.75000000 0.50138500 1
As As5 1 0.72092000 0.75000000 0.00138500 1
As As6 1 0.22092000 0.25000000 0.49861500 1
As As7 1 0.27908000 0.25000000 0.99861500 1
S S8 1 0.78200700 0.25000000 0.68451200 1
S S9 1 0.71799300 0.25000000 0.18451200 1
S S10 1 0.21799300 0.75000000 0.31548800 1
S S11 1 0.28200700 0.75000000 0.81548800 1
| # generated using pymatgen
data_CeAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94165900
_cell_length_b 3.95095900
_cell_length_c 17.08364700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAsS
_chemical_formula_sum 'Ce4 As4 S4'
_cell_volume 266.04932531
_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 0.78193900 0.25000000 0.14559700 1.0
Ce Ce1 1 0.71806100 0.25000000 0.64559700 1.0
Ce Ce2 1 0.21806100 0.75000000 0.85440300 1.0
Ce Ce3 1 0.28193900 0.75000000 0.35440300 1.0
As As4 1 0.77908000 0.75000000 0.49861500 1.0
As As5 1 0.72092000 0.75000000 0.99861500 1.0
As As6 1 0.22092000 0.25000000 0.50138500 1.0
As As7 1 0.27908000 0.25000000 0.00138500 1.0
S S8 1 0.78200700 0.25000000 0.31548800 1.0
S S9 1 0.71799300 0.25000000 0.81548800 1.0
S S10 1 0.21799300 0.75000000 0.68451200 1.0
S S11 1 0.28200700 0.75000000 0.18451200 1.0
| [
[
3.0821368968010003,
0.98773975,
14.596319247741
],
[
2.830351603199,
0.98773975,
6.054495747741
],
[
0.8595221031989998,
2.96321925,
2.487327752259
],
[
1.1113073968009997,
2.96321925,
11.029151252259
],
[
3.07086769372,
2.96321925,
8.565... | [
[
3.941659,
0,
2.4135700388401784e-16
],
[
-2.4192646464562136e-16,
3.950959,
2.4192646464562136e-16
],
[
0,
0,
17.083647
]
] | [
58,
58,
58,
58,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.755442 | 0 | 0 | 62 | 62 | [
"As",
"Ce",
"S"
] |
mp-1226697 | mp-1226697 | CeYFe17 | # generated using pymatgen
data_CeYFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42949932
_cell_length_b 6.42949932
_cell_length_c 6.42949933
_cell_angle_alpha 82.51620078
_cell_angle_beta 82.51620078
_cell_angle_gamma 82.51620453
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYFe17
_chemical_formula_sum 'Ce1 Y1 Fe17'
_cell_volume 259.53621833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65711700 0.65711700 0.65711700 1
Y Y1 1 0.34054700 0.34054700 0.34054700 1
Fe Fe2 1 0.34377300 0.84336000 0.34377300 1
Fe Fe3 1 0.34377300 0.34377300 0.84336000 1
Fe Fe4 1 0.84336000 0.34377300 0.34377300 1
Fe Fe5 1 0.65608100 0.15556500 0.65608100 1
Fe Fe6 1 0.65608100 0.65608100 0.15556500 1
Fe Fe7 1 0.15556500 0.65608100 0.65608100 1
Fe Fe8 1 0.70746400 0.29327300 0.00006300 1
Fe Fe9 1 0.00006300 0.70746400 0.29327300 1
Fe Fe10 1 0.29327300 0.00006300 0.70746400 1
Fe Fe11 1 0.00006300 0.29327300 0.70746400 1
Fe Fe12 1 0.70746400 0.00006300 0.29327300 1
Fe Fe13 1 0.29327300 0.70746400 0.00006300 1
Fe Fe14 1 0.00138800 0.00138800 0.49974800 1
Fe Fe15 1 0.49974800 0.00138800 0.00138800 1
Fe Fe16 1 0.00138800 0.49974800 0.00138800 1
Fe Fe17 1 0.90284700 0.90284700 0.90284700 1
Fe Fe18 1 0.09673200 0.09673200 0.09673200 1
| # generated using pymatgen
data_CeYFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47989385
_cell_length_b 8.47989385
_cell_length_c 12.50281398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYFe17
_chemical_formula_sum 'Ce3 Y3 Fe51'
_cell_volume 778.60866598
_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
Ce Ce0 1 0.33333333 0.66666667 0.32378367 1.0
Ce Ce1 1 0.00000000 0.00000000 0.65711700 1.0
Ce Ce2 1 0.66666667 0.33333333 0.99045033 1.0
Y Y3 1 0.33333333 0.66666667 0.00721367 1.0
Y Y4 1 0.00000000 0.00000000 0.34054700 1.0
Y Y5 1 0.66666667 0.33333333 0.67388033 1.0
Fe Fe6 1 0.16680433 0.83319567 0.17696867 1.0
Fe Fe7 1 0.16680433 0.33360867 0.17696867 1.0
Fe Fe8 1 0.66639133 0.83319567 0.17696867 1.0
Fe Fe9 1 0.50017200 0.49982800 0.15590900 1.0
Fe Fe10 1 0.50017200 0.00034400 0.15590900 1.0
Fe Fe11 1 0.99965600 0.49982800 0.15590900 1.0
Fe Fe12 1 0.70719733 0.00020367 0.00026667 1.0
Fe Fe13 1 0.99979633 0.70699367 0.00026667 1.0
Fe Fe14 1 0.29300633 0.29280267 0.00026667 1.0
Fe Fe15 1 0.99979633 0.29280267 0.00026667 1.0
Fe Fe16 1 0.70719733 0.70699367 0.00026667 1.0
Fe Fe17 1 0.29300633 0.00020367 0.00026667 1.0
Fe Fe18 1 0.16721333 0.33442667 0.83417467 1.0
Fe Fe19 1 0.66557333 0.83278667 0.83417467 1.0
Fe Fe20 1 0.16721333 0.83278667 0.83417467 1.0
Fe Fe21 1 0.33333333 0.66666667 0.56951367 1.0
Fe Fe22 1 0.33333333 0.66666667 0.76339867 1.0
Fe Fe23 1 0.83347100 0.16652900 0.51030200 1.0
Fe Fe24 1 0.83347100 0.66694200 0.51030200 1.0
Fe Fe25 1 0.33305800 0.16652900 0.51030200 1.0
Fe Fe26 1 0.16683867 0.83316133 0.48924233 1.0
Fe Fe27 1 0.16683867 0.33367733 0.48924233 1.0
Fe Fe28 1 0.66632267 0.83316133 0.48924233 1.0
Fe Fe29 1 0.37386400 0.33353700 0.33360000 1.0
Fe Fe30 1 0.66646300 0.04032700 0.33360000 1.0
Fe Fe31 1 0.95967300 0.62613600 0.33360000 1.0
Fe Fe32 1 0.66646300 0.62613600 0.33360000 1.0
Fe Fe33 1 0.37386400 0.04032700 0.33360000 1.0
Fe Fe34 1 0.95967300 0.33353700 0.33360000 1.0
Fe Fe35 1 0.83388000 0.66776000 0.16750800 1.0
Fe Fe36 1 0.33224000 0.16612000 0.16750800 1.0
Fe Fe37 1 0.83388000 0.16612000 0.16750800 1.0
Fe Fe38 1 0.00000000 0.00000000 0.90284700 1.0
Fe Fe39 1 0.00000000 0.00000000 0.09673200 1.0
Fe Fe40 1 0.50013767 0.49986233 0.84363533 1.0
Fe Fe41 1 0.50013767 0.00027533 0.84363533 1.0
Fe Fe42 1 0.99972467 0.49986233 0.84363533 1.0
Fe Fe43 1 0.83350533 0.16649467 0.82257567 1.0
Fe Fe44 1 0.83350533 0.66701067 0.82257567 1.0
Fe Fe45 1 0.33298933 0.16649467 0.82257567 1.0
Fe Fe46 1 0.04053067 0.66687033 0.66693333 1.0
Fe Fe47 1 0.33312967 0.37366033 0.66693333 1.0
Fe Fe48 1 0.62633967 0.95946933 0.66693333 1.0
Fe Fe49 1 0.33312967 0.95946933 0.66693333 1.0
Fe Fe50 1 0.04053067 0.37366033 0.66693333 1.0
Fe Fe51 1 0.62633967 0.66687033 0.66693333 1.0
Fe Fe52 1 0.50054667 0.00109333 0.50084133 1.0
Fe Fe53 1 0.99890667 0.49945333 0.50084133 1.0
Fe Fe54 1 0.50054667 0.49945333 0.50084133 1.0
Fe Fe55 1 0.66666667 0.33333333 0.23618033 1.0
Fe Fe56 1 0.66666667 0.33333333 0.43006533 1.0
| [
[
2.437669743571237,
2.1712253509030273,
2.778837163803132
],
[
4.688271583622642,
4.175829864207483,
5.344425078471279
],
[
1.480604085364517,
4.155401983612606,
4.899918561794554
],
[
4.665336872386562,
4.155401983612606,
2.106186226417159
],
[
4... | [
[
6.374731101934288,
0,
0.8374155980826445
],
[
0.7346028212151133,
6.3322630486289135,
0.8374155980826445
],
[
0,
0,
6.42949933
]
] | [
58,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.005483 | 0 | 0.031814 | 160 | 160 | [
"Ce",
"Fe",
"Y"
] |
mp-1215686 | mp-1215686 | ZnNi4O5 | # generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95056631
_cell_length_b 7.95056631
_cell_length_c 7.95056631
_cell_angle_alpha 158.21275280
_cell_angle_beta 149.03099613
_cell_angle_gamma 38.18541706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4O5
_chemical_formula_sum 'Zn1 Ni4 O5'
_cell_volume 95.84879455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.60068600 0.60068600 0.00000000 1
Ni Ni2 1 0.20056500 0.20056500 0.00000000 1
Ni Ni3 1 0.79943500 0.79943500 0.00000000 1
Ni Ni4 1 0.39931400 0.39931400 0.00000000 1
O O5 1 0.30041900 0.80041900 0.50000000 1
O O6 1 0.89764300 0.39764300 0.50000000 1
O O7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.10235700 0.60235700 0.50000000 1
O O9 1 0.69958100 0.19958100 0.50000000 1
| # generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00509400
_cell_length_b 4.24524800
_cell_length_c 15.02642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi4O5
_chemical_formula_sum 'Zn2 Ni8 O10'
_cell_volume 191.69758918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.39931400 1.0
Ni Ni3 1 0.50000000 0.50000000 0.29943500 1.0
Ni Ni4 1 0.00000000 0.00000000 0.20056500 1.0
Ni Ni5 1 0.50000000 0.50000000 0.10068600 1.0
Ni Ni6 1 0.50000000 0.50000000 0.89931400 1.0
Ni Ni7 1 0.00000000 0.00000000 0.79943500 1.0
Ni Ni8 1 0.50000000 0.50000000 0.70056500 1.0
Ni Ni9 1 0.00000000 0.00000000 0.60068600 1.0
O O10 1 0.00000000 0.50000000 0.19958100 1.0
O O11 1 0.50000000 0.00000000 0.10235700 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.50000000 0.39764300 1.0
O O14 1 0.50000000 0.00000000 0.30041900 1.0
O O15 1 0.50000000 0.00000000 0.69958100 1.0
O O16 1 0.00000000 0.50000000 0.60235700 1.0
O O17 1 0.50000000 0.00000000 0.50000000 1.0
O O18 1 0.50000000 0.00000000 0.89764300 1.0
O O19 1 0.00000000 0.50000000 0.80041900 1.0
| [
[
0,
0,
0
],
[
1.091251851472056,
1.631332672711663,
5.670188858652942
],
[
2.1847090857860314,
3.2659622132187915,
3.401270665956806
],
[
0.5481073230352385,
0.8193758232929843,
2.8479878702868606
],
[
1.6415645573492128,
2.4540053638001122,
... | [
[
2.9509414580895106,
0,
-0.5679211769439905
],
[
-0.2181250492682418,
4.085338036511776,
-1.133386596812342
],
[
0,
0,
7.950566309999999
]
] | [
30,
28,
28,
28,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.283981 | 0 | 0.048666 | 71 | 71 | [
"Ni",
"O",
"Zn"
] |
mp-6140 | mp-6140 | PrNi2B2C | # generated using pymatgen
data_PrNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63293197
_cell_length_b 5.63293197
_cell_length_c 5.63293197
_cell_angle_alpha 141.37650672
_cell_angle_beta 141.37650672
_cell_angle_gamma 55.76911094
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNi2B2C
_chemical_formula_sum 'Pr1 Ni2 B2 C1'
_cell_volume 69.11171548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.65036600 0.65036600 0.00000000 1
B B4 1 0.34963400 0.34963400 0.00000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PrNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72571000
_cell_length_b 3.72571000
_cell_length_c 9.95780399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNi2B2C
_chemical_formula_sum 'Pr2 Ni4 B4 C2'
_cell_volume 138.22343063
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.50000000 0.50000000 0.84963400 1.0
B B7 1 0.00000000 0.00000000 0.65036600 1.0
B B8 1 0.00000000 0.00000000 0.34963400 1.0
B B9 1 0.50000000 0.50000000 0.15036600 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.5291154622746586,
0.8723663546729002,
1.5843443244894262
],
[
0.5551941712240702,
2.6170990640187006,
1.5843443246382325
],
[
2.005930119100034,
2.2694296664927815,
0.09134282557957926
],
[
1.0783795143986945,
1.220035752198819... | [
[
3.516076107799953,
0,
-1.2321216605849767
],
[
-0.43176647430122383,
3.489465418691601,
-1.2321216602873641
],
[
0,
0,
5.63293197
]
] | [
59,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.433042 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Ni",
"Pr"
] |
mp-1184762 | mp-1184762 | GdErIn2 | # generated using pymatgen
data_GdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37181809
_cell_length_b 5.37181809
_cell_length_c 5.37181809
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdErIn2
_chemical_formula_sum 'Gd1 Er1 In2'
_cell_volume 109.60967620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Er Er1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_GdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59689800
_cell_length_b 7.59689800
_cell_length_c 7.59689800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdErIn2
_chemical_formula_sum 'Gd4 Er4 In8'
_cell_volume 438.43870436
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 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
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.1014206202992,
2.1930355519253535,
5.371818089999999
],
[
4.6521309304488,
3.2895533278880302,
8.057727134999999
],
[
1.5507103101496,
1.0965177759626767,
2.685909045
]
] | [
[
4.652130930448801,
0,
2.6859090450000003
],
[
1.5507103101495991,
4.386071103850707,
2.685909045
],
[
0,
0,
5.371818089999999
]
] | [
64,
68,
49,
49
] | [
1,
1,
1
] | -0.454867 | 0 | 0 | 225 | 225 | [
"Er",
"Gd",
"In"
] |
mp-1223084 | mp-1223084 | LaGa2Pt3 | # generated using pymatgen
data_LaGa2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64649155
_cell_length_b 5.64649155
_cell_length_c 4.08547700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999478
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa2Pt3
_chemical_formula_sum 'La1 Ga2 Pt3'
_cell_volume 112.80563387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.66666700 0.33333300 0.00000000 1
Ga Ga2 1 0.33333300 0.66666700 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaGa2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64649155
_cell_length_b 5.64649155
_cell_length_c 4.08547700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa2Pt3
_chemical_formula_sum 'La1 Ga2 Pt3'
_cell_volume 112.80562776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.00000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
4.085477000000001,
1.630001793923103,
2.8232456264967554
],
[
4.085477000000001,
3.260003587846206,
-2.970064891369693e-7
],
[
2.042738500000001,
2.445002690884654,
4.234868439745133
],
[
2.042738500000001,
2.445002690884654,
... | [
[
4.085477,
0,
2.5016331655200657e-16
],
[
1.8721721542226302e-15,
4.890005381769309,
-2.8232462205097337
],
[
0,
0,
5.64649155
]
] | [
57,
31,
31,
78,
78,
78
] | [
1,
1,
1
] | -0.922239 | 0 | 0 | 191 | 191 | [
"Ga",
"La",
"Pt"
] |
mp-998147 | mp-998147 | TlCuCl3 | # generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86670500
_cell_length_b 4.86670500
_cell_length_c 4.86670500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuCl3
_chemical_formula_sum 'Tl1 Cu1 Cl3'
_cell_volume 115.26702003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86670500
_cell_length_b 4.86670500
_cell_length_c 4.86670500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuCl3
_chemical_formula_sum 'Tl1 Cu1 Cl3'
_cell_volume 115.26702003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.4333525,
2.4333525,
2.4333525000000003
],
[
-1.4899986751611047e-16,
2.4333525,
2.4333525
],
[
2.4333525,
0,
2.4333525
],
[
2.4333525,
2.4333525,
2.9799973503222093e-16
]
] | [
[
4.866705,
0,
2.9799973503222093e-16
],
[
-2.9799973503222093e-16,
4.866705,
2.9799973503222093e-16
],
[
0,
0,
4.866705
]
] | [
81,
29,
17,
17,
17
] | [
1,
1,
1
] | -1.063378 | 0 | 0.017409 | 221 | 221 | [
"Tl",
"Cu",
"Cl"
] |
mp-1226616 | mp-1226616 | CeDyC4 | # generated using pymatgen
data_CeDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71859800
_cell_length_b 3.71859800
_cell_length_c 6.26284500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyC4
_chemical_formula_sum 'Ce1 Dy1 C4'
_cell_volume 86.60243957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.00000000 0.00000000 0.39616200 1
C C3 1 0.50000000 0.50000000 0.89480200 1
C C4 1 0.50000000 0.50000000 0.10519800 1
C C5 1 0.00000000 0.00000000 0.60383800 1
| # generated using pymatgen
data_CeDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71859800
_cell_length_b 3.71859800
_cell_length_c 6.26284500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyC4
_chemical_formula_sum 'Ce1 Dy1 C4'
_cell_volume 86.60243957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.00000000 0.00000000 0.39616200 1.0
C C3 1 0.50000000 0.50000000 0.89480200 1.0
C C4 1 0.50000000 0.50000000 0.10519800 1.0
C C5 1 0.00000000 0.00000000 0.60383800 1.0
| [
[
0,
0,
0
],
[
1.8592989999999998,
1.859299,
3.1314225000000007
],
[
0,
0,
2.4811012008900004
],
[
1.8592989999999998,
1.859299,
5.604006231690001
],
[
1.8592989999999998,
1.859299,
0.6588387683100003
],
[
0,
0,
3.7817437991... | [
[
3.718598,
0,
2.276984569007875e-16
],
[
-2.276984569007875e-16,
3.718598,
2.276984569007875e-16
],
[
0,
0,
6.262845
]
] | [
58,
66,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.166405 | 0 | 0.064109 | 123 | 123 | [
"C",
"Ce",
"Dy"
] |
mp-1217985 | mp-1217985 | Ta2MnV3 | # generated using pymatgen
data_Ta2MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95752527
_cell_length_b 4.95752527
_cell_length_c 4.95752534
_cell_angle_alpha 60.99440846
_cell_angle_beta 60.99440846
_cell_angle_gamma 60.99441320
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MnV3
_chemical_formula_sum 'Ta2 Mn1 V3'
_cell_volume 88.08471970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.62534800 0.62534800 0.62534800 1
Ta Ta1 1 0.37465200 0.37465200 0.37465200 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.00000000 0.50000000 0.00000000 1
V V4 1 0.50000000 0.00000000 0.00000000 1
V V5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Ta2MnV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03185184
_cell_length_b 5.03185184
_cell_length_c 12.05134499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2MnV3
_chemical_formula_sum 'Ta6 Mn3 V9'
_cell_volume 264.25416523
_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
Ta Ta0 1 0.33333333 0.66666667 0.29201467 1.0
Ta Ta1 1 0.33333333 0.66666667 0.04131867 1.0
Ta Ta2 1 0.00000000 0.00000000 0.62534800 1.0
Ta Ta3 1 0.00000000 0.00000000 0.37465200 1.0
Ta Ta4 1 0.66666667 0.33333333 0.95868133 1.0
Ta Ta5 1 0.66666667 0.33333333 0.70798533 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn8 1 0.33333333 0.66666667 0.66666667 1.0
V V9 1 0.83333333 0.16666667 0.16666667 1.0
V V10 1 0.33333333 0.16666667 0.16666667 1.0
V V11 1 0.16666667 0.33333333 0.83333333 1.0
V V12 1 0.50000000 0.50000000 0.50000000 1.0
V V13 1 0.00000000 0.50000000 0.50000000 1.0
V V14 1 0.83333333 0.66666667 0.16666667 1.0
V V15 1 0.16666667 0.83333333 0.83333333 1.0
V V16 1 0.66666667 0.83333333 0.83333333 1.0
V V17 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
2.1548294533404118,
1.5353344362927557,
3.65858299440605
],
[
3.5967198599967976,
2.5626936972625325,
6.106700507099481
],
[
0,
0,
0
],
[
2.167857361994084,
2.1268767510883207e-17,
1.2019395403763826
],
[
0.7079172946745207,
2.049014066777644... | [
[
4.335714723988168,
0,
2.403879080752765
],
[
1.4158345893490414,
4.098028133555288,
2.4038790807527652
],
[
0,
0,
4.95752534
]
] | [
73,
73,
25,
23,
23,
23
] | [
1,
1,
1
] | -0.229329 | 0 | 0 | 166 | 166 | [
"Mn",
"Ta",
"V"
] |
mp-1078303 | mp-1078303 | Ba2YOsO6 | # generated using pymatgen
data_Ba2YOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98734182
_cell_length_b 5.98734182
_cell_length_c 5.98734182
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YOsO6
_chemical_formula_sum 'Ba2 Y1 Os1 O6'
_cell_volume 151.77042848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76502200 0.76502200 0.23497800 1
O O5 1 0.23497800 0.76502200 0.23497800 1
O O6 1 0.76502200 0.23497800 0.23497800 1
O O7 1 0.23497800 0.23497800 0.76502200 1
O O8 1 0.76502200 0.23497800 0.76502200 1
O O9 1 0.23497800 0.76502200 0.76502200 1
| # generated using pymatgen
data_Ba2YOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46738000
_cell_length_b 8.46738000
_cell_length_c 8.46738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YOsO6
_chemical_formula_sum 'Ba8 Y4 Os4 O24'
_cell_volume 607.08171488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
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
O O16 1 0.76502200 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.73497800 1.0
O O18 1 0.00000000 0.23497800 0.00000000 1.0
O O19 1 0.73497800 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.26502200 1.0
O O21 1 0.00000000 0.76502200 0.00000000 1.0
O O22 1 0.76502200 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.23497800 1.0
O O24 1 0.00000000 0.73497800 0.50000000 1.0
O O25 1 0.73497800 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.76502200 1.0
O O27 1 0.00000000 0.26502200 0.50000000 1.0
O O28 1 0.26502200 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.23497800 1.0
O O30 1 0.50000000 0.23497800 0.50000000 1.0
O O31 1 0.23497800 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.76502200 1.0
O O33 1 0.50000000 0.76502200 0.50000000 1.0
O O34 1 0.26502200 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.73497800 1.0
O O36 1 0.50000000 0.73497800 0.00000000 1.0
O O37 1 0.23497800 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.26502200 1.0
O O39 1 0.50000000 0.26502200 0.00000000 1.0
| [
[
1.7283967057536518,
1.2221610312188955,
2.9936709099999996
],
[
5.185190117260957,
3.666483093656691,
8.98101273
],
[
3.4567934115073045,
2.4443220624377933,
5.987341819999999
],
[
0,
0,
0
],
[
5.289046018516282,
3.739920305700572,
5.9873... | [
[
5.185190117260956,
0,
2.9936709099999996
],
[
1.7283967057536533,
4.888644124875588,
2.9936709099999996
],
[
0,
0,
5.98734182
]
] | [
56,
56,
39,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.866969 | 0.0727 | 0 | 225 | 225 | [
"Ba",
"O",
"Os",
"Y"
] |
mp-16240 | mp-16240 | Ag3Sb | # generated using pymatgen
data_Ag3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94835800
_cell_length_b 5.31827200
_cell_length_c 6.08450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3Sb
_chemical_formula_sum 'Ag6 Sb2'
_cell_volume 160.12409773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.32982900 0.00000000 1
Ag Ag1 1 0.00000000 0.67017100 0.50000000 1
Ag Ag2 1 0.00000000 0.15589200 0.25223300 1
Ag Ag3 1 0.50000000 0.84410800 0.24776700 1
Ag Ag4 1 0.00000000 0.15589200 0.74776700 1
Ag Ag5 1 0.50000000 0.84410800 0.75223300 1
Sb Sb6 1 0.00000000 0.66905300 0.00000000 1
Sb Sb7 1 0.50000000 0.33094700 0.50000000 1
| # generated using pymatgen
data_Ag3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94835800
_cell_length_b 5.31827200
_cell_length_c 6.08450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3Sb
_chemical_formula_sum 'Ag6 Sb2'
_cell_volume 160.12409773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.67017100 0.00000000 1.0
Ag Ag1 1 0.00000000 0.32982900 0.50000000 1.0
Ag Ag2 1 0.00000000 0.84410800 0.25223300 1.0
Ag Ag3 1 0.50000000 0.15589200 0.24776700 1.0
Ag Ag4 1 0.00000000 0.84410800 0.74776700 1.0
Ag Ag5 1 0.50000000 0.15589200 0.75223300 1.0
Sb Sb6 1 0.00000000 0.33094700 0.00000000 1.0
Sb Sb7 1 0.50000000 0.66905300 0.50000000 1.0
| [
[
2.474179,
1.754120335488,
2.58908662352113e-16
],
[
-2.182413463810166e-16,
3.564151664512,
3.042251
],
[
-5.0766267072179257e-17,
0.829076058624,
1.534712192966
],
[
2.4741789999999995,
4.489195941376,
1.5075388070340003
],
[
-5.0766267072179257... | [
[
4.948358,
0,
3.029995392867599e-16
],
[
-3.2565023908974965e-16,
5.318272,
3.2565023908974965e-16
],
[
0,
0,
6.084502
]
] | [
47,
47,
47,
47,
47,
47,
51,
51
] | [
1,
1,
1
] | -0.023702 | 0 | 0 | 59 | 59 | [
"Ag",
"Sb"
] |
mp-867251 | mp-867251 | LiZn2Pt | # generated using pymatgen
data_LiZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32410363
_cell_length_b 4.32410363
_cell_length_c 4.32410363
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZn2Pt
_chemical_formula_sum 'Li1 Zn2 Pt1'
_cell_volume 57.17067017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11520600
_cell_length_b 6.11520600
_cell_length_c 6.11520600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZn2Pt
_chemical_formula_sum 'Li4 Zn8 Pt4'
_cell_volume 228.68268052
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 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
| [
[
2.496522394784338,
1.7653079147360846,
4.324103630000001
],
[
3.7447835921765065,
2.647961872104126,
6.486155445
],
[
1.2482611973921687,
0.8826539573680419,
2.1620518150000008
],
[
0,
0,
0
]
] | [
[
3.7447835921765065,
0,
2.1620518150000003
],
[
1.2482611973921687,
3.5306158294721675,
2.162051815
],
[
0,
0,
4.324103629999999
]
] | [
3,
30,
30,
78
] | [
1,
1,
1
] | -0.561802 | 0 | 0 | 225 | 225 | [
"Li",
"Zn",
"Pt"
] |
mp-972541 | mp-972541 | SmTmTl2 | # generated using pymatgen
data_SmTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39590073
_cell_length_b 5.39590073
_cell_length_c 5.39590073
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTmTl2
_chemical_formula_sum 'Sm1 Tm1 Tl2'
_cell_volume 111.09048350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_SmTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63095599
_cell_length_b 7.63095599
_cell_length_c 7.63095599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTmTl2
_chemical_formula_sum 'Sm4 Tm4 Tl8'
_cell_volume 444.36193287
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.1153247389859984,
2.2028672485352105,
5.39590073
],
[
1.557662369492999,
1.1014336242676048,
2.697950365
],
[
4.672987108478997,
3.304300872802816,
8.093851095000002
]
] | [
[
4.672987108478997,
0,
2.6979503650000005
],
[
1.5576623694929992,
4.405734497070421,
2.6979503650000005
],
[
0,
0,
5.39590073
]
] | [
62,
69,
81,
81
] | [
1,
1,
1
] | -0.333895 | 0 | 0 | 225 | 225 | [
"Sm",
"Tm",
"Tl"
] |
mp-607225 | mp-607225 | Mn2Ga5 | # generated using pymatgen
data_Mn2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84707400
_cell_length_b 8.84707400
_cell_length_c 2.70190800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Ga5
_chemical_formula_sum 'Mn4 Ga10'
_cell_volume 211.48028011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67865100 0.17865100 0.50000000 1
Mn Mn1 1 0.32134900 0.82134900 0.50000000 1
Mn Mn2 1 0.17865100 0.32134900 0.50000000 1
Mn Mn3 1 0.82134900 0.67865100 0.50000000 1
Ga Ga4 1 0.50000000 0.00000000 0.00000000 1
Ga Ga5 1 0.00000000 0.50000000 0.00000000 1
Ga Ga6 1 0.56478500 0.70687000 0.00000000 1
Ga Ga7 1 0.43521500 0.29313000 0.00000000 1
Ga Ga8 1 0.06478500 0.79313000 0.00000000 1
Ga Ga9 1 0.93521500 0.20687000 0.00000000 1
Ga Ga10 1 0.29313000 0.56478500 0.00000000 1
Ga Ga11 1 0.70687000 0.43521500 0.00000000 1
Ga Ga12 1 0.20687000 0.06478500 0.00000000 1
Ga Ga13 1 0.79313000 0.93521500 0.00000000 1
| # generated using pymatgen
data_Mn2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84707400
_cell_length_b 8.84707400
_cell_length_c 2.70190800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Ga5
_chemical_formula_sum 'Mn4 Ga10'
_cell_volume 211.48028011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17865100 0.67865100 0.50000000 1.0
Mn Mn1 1 0.82134900 0.32134900 0.50000000 1.0
Mn Mn2 1 0.32134900 0.17865100 0.50000000 1.0
Mn Mn3 1 0.67865100 0.82134900 0.50000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.70687000 0.56478500 0.00000000 1.0
Ga Ga7 1 0.29313000 0.43521500 0.00000000 1.0
Ga Ga8 1 0.79313000 0.06478500 0.00000000 1.0
Ga Ga9 1 0.20687000 0.93521500 0.00000000 1.0
Ga Ga10 1 0.56478500 0.29313000 0.00000000 1.0
Ga Ga11 1 0.43521500 0.70687000 0.00000000 1.0
Ga Ga12 1 0.06478500 0.20687000 0.00000000 1.0
Ga Ga13 1 0.93521500 0.79313000 0.00000000 1.0
| [
[
1.3509539999999995,
6.004075617173999,
1.5805386171740003
],
[
1.3509539999999998,
2.842998382826,
7.2665353828259995
],
[
1.350954,
1.580538617174,
2.842998382826
],
[
1.3509539999999998,
7.2665353828259995,
6.004075617174
],
[
-2.70863521397994... | [
[
2.701908,
0,
1.6544414918953133e-16
],
[
-5.417270427959885e-16,
8.847074,
5.417270427959885e-16
],
[
0,
0,
8.847074
]
] | [
25,
25,
25,
25,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.133739 | 0 | 0.032227 | 127 | 127 | [
"Ga",
"Mn"
] |
mp-1212834 | mp-1212834 | GdNiPb | # generated using pymatgen
data_GdNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54018700
_cell_length_b 7.37289300
_cell_length_c 8.03890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNiPb
_chemical_formula_sum 'Gd4 Ni4 Pb4'
_cell_volume 269.09672133
_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
Gd Gd0 1 0.25000000 0.51290500 0.19534900 1
Gd Gd1 1 0.75000000 0.48709500 0.80465100 1
Gd Gd2 1 0.75000000 0.98709500 0.69534900 1
Gd Gd3 1 0.25000000 0.01290500 0.30465100 1
Ni Ni4 1 0.25000000 0.77223400 0.89728000 1
Ni Ni5 1 0.75000000 0.22776600 0.10272000 1
Ni Ni6 1 0.75000000 0.72776600 0.39728000 1
Ni Ni7 1 0.25000000 0.27223400 0.60272000 1
Pb Pb8 1 0.25000000 0.67402500 0.57421300 1
Pb Pb9 1 0.75000000 0.32597500 0.42578700 1
Pb Pb10 1 0.75000000 0.82597500 0.07421300 1
Pb Pb11 1 0.25000000 0.17402500 0.92578700 1
| # generated using pymatgen
data_GdNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54018700
_cell_length_b 7.37289300
_cell_length_c 8.03890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNiPb
_chemical_formula_sum 'Gd4 Ni4 Pb4'
_cell_volume 269.09672133
_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
Gd Gd0 1 0.25000000 0.51290500 0.80465100 1.0
Gd Gd1 1 0.75000000 0.48709500 0.19534900 1.0
Gd Gd2 1 0.75000000 0.98709500 0.30465100 1.0
Gd Gd3 1 0.25000000 0.01290500 0.69534900 1.0
Ni Ni4 1 0.25000000 0.77223400 0.10272000 1.0
Ni Ni5 1 0.75000000 0.22776600 0.89728000 1.0
Ni Ni6 1 0.75000000 0.72776600 0.60272000 1.0
Ni Ni7 1 0.25000000 0.27223400 0.39728000 1.0
Pb Pb8 1 0.25000000 0.67402500 0.42578700 1.0
Pb Pb9 1 0.75000000 0.32597500 0.57421300 1.0
Pb Pb10 1 0.75000000 0.82597500 0.92578700 1.0
Pb Pb11 1 0.25000000 0.17402500 0.07421300 1.0
| [
[
1.1350467499999999,
3.7815936841650006,
1.5703914667980003
],
[
3.4051402500000005,
3.591299315835,
6.468510533202001
],
[
3.40514025,
7.277745815835,
5.589842466798001
],
[
1.13504675,
0.09514718416500001,
2.449059533202
],
[
1.1350467499999997,... | [
[
4.540187,
0,
2.7800627385402126e-16
],
[
-4.514594906452963e-16,
7.372893,
4.514594906452963e-16
],
[
0,
0,
8.038902
]
] | [
64,
64,
64,
64,
28,
28,
28,
28,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.409534 | 0 | 0 | 62 | 62 | [
"Gd",
"Ni",
"Pb"
] |
mp-1103923 | mp-1103923 | Tl(Mo3Se4)2 | # generated using pymatgen
data_Tl(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96426319
_cell_length_b 6.96426319
_cell_length_c 6.96426370
_cell_angle_alpha 88.76341139
_cell_angle_beta 88.76341139
_cell_angle_gamma 88.76341940
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(Mo3Se4)2
_chemical_formula_sum 'Tl1 Mo6 Se8'
_cell_volume 337.54083413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.75676000 0.57920600 0.43776000 1
Mo Mo2 1 0.43776000 0.75676000 0.57920600 1
Mo Mo3 1 0.57920600 0.43776000 0.75676000 1
Mo Mo4 1 0.24324000 0.42079400 0.56224000 1
Mo Mo5 1 0.56224000 0.24324000 0.42079400 1
Mo Mo6 1 0.42079400 0.56224000 0.24324000 1
Se Se7 1 0.75274900 0.75274900 0.75274900 1
Se Se8 1 0.24725100 0.24725100 0.24725100 1
Se Se9 1 0.25945000 0.60958600 0.87869500 1
Se Se10 1 0.87869500 0.25945000 0.60958600 1
Se Se11 1 0.60958600 0.87869500 0.25945000 1
Se Se12 1 0.74055000 0.39041400 0.12130500 1
Se Se13 1 0.12130500 0.74055000 0.39041400 1
Se Se14 1 0.39041400 0.12130500 0.74055000 1
| # generated using pymatgen
data_Tl(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74210184
_cell_length_b 9.74210184
_cell_length_c 12.32002582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(Mo3Se4)2
_chemical_formula_sum 'Tl3 Mo18 Se24'
_cell_volume 1012.62251537
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.66666667 0.33333333 0.33333333 1.0
Tl Tl2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.49885133 0.82014867 0.25790867 1.0
Mo Mo4 1 0.17985133 0.67870267 0.25790867 1.0
Mo Mo5 1 0.32129733 0.50114867 0.25790867 1.0
Mo Mo6 1 0.16781533 0.51318467 0.07542467 1.0
Mo Mo7 1 0.48681533 0.65463067 0.07542467 1.0
Mo Mo8 1 0.34536933 0.83218467 0.07542467 1.0
Mo Mo9 1 0.16551800 0.15348200 0.59124200 1.0
Mo Mo10 1 0.84651800 0.01203600 0.59124200 1.0
Mo Mo11 1 0.98796400 0.83448200 0.59124200 1.0
Mo Mo12 1 0.83448200 0.84651800 0.40875800 1.0
Mo Mo13 1 0.15348200 0.98796400 0.40875800 1.0
Mo Mo14 1 0.01203600 0.16551800 0.40875800 1.0
Mo Mo15 1 0.83218467 0.48681533 0.92457533 1.0
Mo Mo16 1 0.51318467 0.34536933 0.92457533 1.0
Mo Mo17 1 0.65463067 0.16781533 0.92457533 1.0
Mo Mo18 1 0.50114867 0.17985133 0.74209133 1.0
Mo Mo19 1 0.82014867 0.32129733 0.74209133 1.0
Mo Mo20 1 0.67870267 0.49885133 0.74209133 1.0
Se Se21 1 0.33333333 0.66666667 0.41941567 1.0
Se Se22 1 0.33333333 0.66666667 0.91391767 1.0
Se Se23 1 0.01020633 0.37054867 0.24924367 1.0
Se Se24 1 0.62945133 0.63965767 0.24924367 1.0
Se Se25 1 0.36034233 0.98979367 0.24924367 1.0
Se Se26 1 0.65646033 0.96278467 0.08408967 1.0
Se Se27 1 0.03721533 0.69367567 0.08408967 1.0
Se Se28 1 0.30632433 0.34353967 0.08408967 1.0
Se Se29 1 0.00000000 0.00000000 0.75274900 1.0
Se Se30 1 0.00000000 0.00000000 0.24725100 1.0
Se Se31 1 0.67687300 0.70388200 0.58257700 1.0
Se Se32 1 0.29611800 0.97299100 0.58257700 1.0
Se Se33 1 0.02700900 0.32312700 0.58257700 1.0
Se Se34 1 0.32312700 0.29611800 0.41742300 1.0
Se Se35 1 0.70388200 0.02700900 0.41742300 1.0
Se Se36 1 0.97299100 0.67687300 0.41742300 1.0
Se Se37 1 0.66666667 0.33333333 0.08608233 1.0
Se Se38 1 0.66666667 0.33333333 0.58058433 1.0
Se Se39 1 0.34353967 0.03721533 0.91591033 1.0
Se Se40 1 0.96278467 0.30632433 0.91591033 1.0
Se Se41 1 0.69367567 0.65646033 0.91591033 1.0
Se Se42 1 0.98979367 0.62945133 0.75075633 1.0
Se Se43 1 0.37054867 0.36034233 0.75075633 1.0
Se Se44 1 0.63965767 0.01020633 0.75075633 1.0
| [
[
0,
0,
0
],
[
2.965614529029407,
1.693214926477536,
4.015388505976829
],
[
1.7762897200442245,
3.913801842882461,
3.0515798664996723
],
[
3.9765677479794026,
2.9291838586259993,
1.841732439398681
],
[
4.144111353646923,
5.267872585763609,
... | [
[
6.962641254644875,
0,
0.15029483925345505
],
[
0.14708462803145464,
6.961087512241145,
0.15029483925345505
],
[
0,
0,
6.9642637
]
] | [
81,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.754135 | 0 | 0.060883 | 148 | 148 | [
"Mo",
"Se",
"Tl"
] |
mp-1208927 | mp-1208927 | Sr2ErTaO6 | # generated using pymatgen
data_Sr2ErTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82049966
_cell_length_b 5.91891600
_cell_length_c 8.28042972
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13315667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErTaO6
_chemical_formula_sum 'Sr4 Er2 Ta2 O12'
_cell_volume 285.26871597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00871500 0.46290300 0.25130000 1
Sr Sr1 1 0.99128500 0.53709700 0.74870000 1
Sr Sr2 1 0.49128500 0.96290300 0.24870000 1
Sr Sr3 1 0.50871500 0.03709700 0.75130000 1
Er Er4 1 0.00000000 0.00000000 0.50000000 1
Er Er5 1 0.50000000 0.50000000 0.00000000 1
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.92233300 0.02323200 0.23593200 1
O O9 1 0.07766700 0.97676800 0.76406800 1
O O10 1 0.57766700 0.52323200 0.26406800 1
O O11 1 0.42233300 0.47676800 0.73593200 1
O O12 1 0.19806300 0.72653200 0.04371700 1
O O13 1 0.80193700 0.27346800 0.95628300 1
O O14 1 0.30193700 0.22653200 0.45628300 1
O O15 1 0.69806300 0.77346800 0.54371700 1
O O16 1 0.27419800 0.19904100 0.03881300 1
O O17 1 0.72580200 0.80095900 0.96118700 1
O O18 1 0.22580200 0.69904100 0.46118700 1
O O19 1 0.77419800 0.30095900 0.53881300 1
| # generated using pymatgen
data_Sr2ErTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82049966
_cell_length_b 5.91891600
_cell_length_c 10.11037658
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.01509686
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ErTaO6
_chemical_formula_sum 'Sr4 Er2 Ta2 O12'
_cell_volume 285.26871605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24258500 0.46290300 0.25130000 1.0
Sr Sr1 1 0.75741500 0.53709700 0.74870000 1.0
Sr Sr2 1 0.75741500 0.96290300 0.24870000 1.0
Sr Sr3 1 0.24258500 0.03709700 0.75130000 1.0
Er Er4 1 0.50000000 0.00000000 0.50000000 1.0
Er Er5 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.31359900 0.02323200 0.23593200 1.0
O O9 1 0.68640100 0.97676800 0.76406800 1.0
O O10 1 0.68640100 0.52323200 0.26406800 1.0
O O11 1 0.31359900 0.47676800 0.73593200 1.0
O O12 1 0.84565400 0.72653200 0.04371700 1.0
O O13 1 0.15434600 0.27346800 0.95628300 1.0
O O14 1 0.15434600 0.22653200 0.45628300 1.0
O O15 1 0.84565400 0.77346800 0.54371700 1.0
O O16 1 0.76461500 0.19904100 0.03881300 1.0
O O17 1 0.23538500 0.80095900 0.96118700 1.0
O O18 1 0.23538500 0.69904100 0.46118700 1.0
O O19 1 0.76461500 0.30095900 0.53881300 1.0
| [
[
0.05072551755030976,
2.7398839731480003,
2.0807541011891613
],
[
5.769758423965459,
3.1790320268520005,
6.186148659907856
],
[
2.8595164532075743,
5.699341973148,
2.052697279359348
],
[
2.9609674883081945,
0.219574026852,
6.214205481737668
],
[
0... | [
[
5.820483941515769,
0,
-0.013526958902984677
],
[
-3.624290766911028e-16,
5.918916,
3.624290766911028e-16
],
[
0,
0,
8.28042972
]
] | [
38,
38,
38,
38,
68,
68,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.621602 | 3.8744 | 0 | 14 | 14 | [
"Er",
"O",
"Sr",
"Ta"
] |
mp-1224628 | mp-1224628 | GdBO3 | # generated using pymatgen
data_GdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01589189
_cell_length_b 4.01589189
_cell_length_c 8.67866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.87271352
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdBO3
_chemical_formula_sum 'Gd2 B2 O6'
_cell_volume 126.98175032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93959500 0.93959500 0.50000000 1
Gd Gd1 1 0.93959500 0.93959500 0.00000000 1
B B2 1 0.50605800 0.23693900 0.25000000 1
B B3 1 0.23693900 0.50605800 0.75000000 1
O O4 1 0.67260200 0.32724400 0.39437100 1
O O5 1 0.32724400 0.67260200 0.60562900 1
O O6 1 0.32724400 0.67260200 0.89437100 1
O O7 1 0.67260200 0.32724400 0.10562900 1
O O8 1 0.13320300 0.02786600 0.25000000 1
O O9 1 0.02786600 0.13320300 0.75000000 1
| # generated using pymatgen
data_GdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32299600
_cell_length_b 6.76914000
_cell_length_c 8.67866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdBO3
_chemical_formula_sum 'Gd4 B4 O12'
_cell_volume 253.96350038
_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
Gd Gd0 1 0.93959500 0.00000000 0.50000000 1.0
Gd Gd1 1 0.93959500 0.00000000 0.00000000 1.0
Gd Gd2 1 0.43959500 0.50000000 0.50000000 1.0
Gd Gd3 1 0.43959500 0.50000000 0.00000000 1.0
B B4 1 0.37149850 0.13455950 0.25000000 1.0
B B5 1 0.37149850 0.86544050 0.75000000 1.0
B B6 1 0.87149850 0.63455950 0.25000000 1.0
B B7 1 0.87149850 0.36544050 0.75000000 1.0
O O8 1 0.49992300 0.17267900 0.39437100 1.0
O O9 1 0.49992300 0.82732100 0.60562900 1.0
O O10 1 0.49992300 0.82732100 0.89437100 1.0
O O11 1 0.49992300 0.17267900 0.10562900 1.0
O O12 1 0.08053450 0.05266850 0.25000000 1.0
O O13 1 0.08053450 0.94733150 0.75000000 1.0
O O14 1 0.99992300 0.67267900 0.39437100 1.0
O O15 1 0.99992300 0.32732100 0.60562900 1.0
O O16 1 0.99992300 0.32732100 0.89437100 1.0
O O17 1 0.99992300 0.67267900 0.10562900 1.0
O O18 1 0.58053450 0.55266850 0.25000000 1.0
O O19 1 0.58053450 0.44733150 0.75000000 1.0
| [
[
2.186242614848449,
3.4233162219390425,
4.339333000000001
],
[
2.186242614848449,
3.4233162219390425,
4.620974389976427e-16
],
[
0.09673915793573526,
1.8437694545437426,
6.5089995
],
[
1.6320607016894793,
0.863262493212517,
2.1696665
],
[
0.178084... | [
[
4.01589189,
0,
2.459024574405157e-16
],
[
-1.6890993731725907,
3.6433955288598203,
2.459024574405157e-16
],
[
0,
0,
8.678666
]
] | [
64,
64,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.425859 | 0.1767 | 0.073171 | 40 | 40 | [
"B",
"Gd",
"O"
] |
mp-1177858 | mp-1177858 | Li2TiCoO4 | # generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97364457
_cell_length_b 9.89331749
_cell_length_c 5.16098718
_cell_angle_alpha 80.06222246
_cell_angle_beta 90.00069961
_cell_angle_gamma 90.00080733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCoO4
_chemical_formula_sum 'Li4 Ti2 Co2 O8'
_cell_volume 149.55403742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.50000000 0.74999600 0.25001300 1
Li Li3 1 0.50000000 0.25000400 0.74998700 1
Ti Ti4 1 0.99999600 0.74999600 0.75003000 1
Ti Ti5 1 0.00000400 0.25000400 0.24997000 1
Co Co6 1 0.50000000 0.00000000 0.50000000 1
Co Co7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.99999900 0.63045100 0.09549900 1
O O9 1 0.99999100 0.13045200 0.59539100 1
O O10 1 0.00000100 0.36954900 0.90450100 1
O O11 1 0.00000900 0.86954800 0.40460900 1
O O12 1 0.50000100 0.86155800 0.87009700 1
O O13 1 0.50000000 0.36156600 0.37002800 1
O O14 1 0.49999900 0.13844200 0.12990300 1
O O15 1 0.50000000 0.63843400 0.62997200 1
| # generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16098718
_cell_length_b 2.97364457
_cell_length_c 5.16938200
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.51447537
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCoO4
_chemical_formula_sum 'Li2 Ti1 Co1 O4'
_cell_volume 74.77701866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.27410350 0.00000000 0.73909700 1.0
O O5 1 0.72589650 0.00000000 0.26090300 1.0
O O6 1 0.26837550 0.50000000 0.27687600 1.0
O O7 1 0.73162450 0.50000000 0.72312400 1.0
| [
[
2.9736193356569305,
2.5417752237736653,
5.391954782867976
],
[
0,
0,
0
],
[
1.4867844344366812,
3.81259674950468,
3.1413433241225364
],
[
1.4868096671723798,
1.2709536980426515,
7.642608141950421
],
[
-7.209316129945715e-7,
1.2707351053734068... | [
[
2.9736445697048,
0,
-0.00004190033700583694
],
[
-0.000050468095738791297,
5.0835504475473305,
0.8906758764099638
],
[
0,
0,
9.89331749
]
] | [
3,
3,
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.519758 | 1.5091 | 0.037803 | 10 | 10 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-865747 | mp-865747 | Y2MgGe2 | # generated using pymatgen
data_Y2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27026400
_cell_length_b 7.27026400
_cell_length_c 4.27890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgGe2
_chemical_formula_sum 'Y4 Mg2 Ge4'
_cell_volume 226.16880464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67762400 0.17762400 0.50000000 1
Y Y1 1 0.32237600 0.82237600 0.50000000 1
Y Y2 1 0.17762400 0.32237600 0.50000000 1
Y Y3 1 0.82237600 0.67762400 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.87641000 0.37641000 0.00000000 1
Ge Ge7 1 0.12359000 0.62359000 0.00000000 1
Ge Ge8 1 0.37641000 0.12359000 0.00000000 1
Ge Ge9 1 0.62359000 0.87641000 0.00000000 1
| # generated using pymatgen
data_Y2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27026400
_cell_length_b 7.27026400
_cell_length_c 4.27890200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgGe2
_chemical_formula_sum 'Y4 Mg2 Ge4'
_cell_volume 226.16880464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17762400 0.67762400 0.50000000 1.0
Y Y1 1 0.82237600 0.32237600 0.50000000 1.0
Y Y2 1 0.32237600 0.17762400 0.50000000 1.0
Y Y3 1 0.67762400 0.82237600 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.37641000 0.87641000 0.00000000 1.0
Ge Ge7 1 0.62359000 0.12359000 0.00000000 1.0
Ge Ge8 1 0.12359000 0.37641000 0.00000000 1.0
Ge Ge9 1 0.87641000 0.62359000 0.00000000 1.0
| [
[
2.1394509999999998,
4.926505372736,
1.2913733727360002
],
[
2.139451,
2.343758627264,
5.978890627264
],
[
2.1394510000000007,
1.291373372736,
2.343758627264
],
[
2.139451,
5.978890627263999,
4.926505372736001
],
[
-2.225876384139058e-16,
3.63... | [
[
4.278902,
0,
2.620071819082604e-16
],
[
-4.451752768278117e-16,
7.270264,
4.451752768278117e-16
],
[
0,
0,
7.270264
]
] | [
39,
39,
39,
39,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.794207 | 0 | 0 | 127 | 127 | [
"Y",
"Mg",
"Ge"
] |
mp-1223110 | mp-1223110 | La4SbTe7 | # generated using pymatgen
data_La4SbTe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52350000
_cell_length_b 4.52350000
_cell_length_c 18.81717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4SbTe7
_chemical_formula_sum 'La4 Sb1 Te7'
_cell_volume 385.03803851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.13890000 1
La La1 1 0.50000000 0.00000000 0.63663600 1
La La2 1 0.00000000 0.50000000 0.36336400 1
La La3 1 0.00000000 0.50000000 0.86110000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Te Te5 1 0.50000000 0.00000000 0.31715100 1
Te Te6 1 0.50000000 0.00000000 0.81577900 1
Te Te7 1 0.00000000 0.50000000 0.18422100 1
Te Te8 1 0.00000000 0.50000000 0.68284900 1
Te Te9 1 0.50000000 0.50000000 0.50000000 1
Te Te10 1 0.00000000 0.00000000 0.50000000 1
Te Te11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_La4SbTe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52350000
_cell_length_b 4.52350000
_cell_length_c 18.81717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4SbTe7
_chemical_formula_sum 'La4 Sb1 Te7'
_cell_volume 385.03803851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.13890000 1.0
La La1 1 0.50000000 0.00000000 0.63663600 1.0
La La2 1 0.00000000 0.50000000 0.36336400 1.0
La La3 1 0.00000000 0.50000000 0.86110000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Te Te5 1 0.50000000 0.00000000 0.31715100 1.0
Te Te6 1 0.50000000 0.00000000 0.81577900 1.0
Te Te7 1 0.00000000 0.50000000 0.18422100 1.0
Te Te8 1 0.00000000 0.50000000 0.68284900 1.0
Te Te9 1 0.50000000 0.50000000 0.50000000 1.0
Te Te10 1 0.00000000 0.00000000 0.50000000 1.0
Te Te11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.26175,
0,
2.6137057464
],
[
2.26175,
0,
11.979691659936
],
[
-1.3849224489857632e-16,
2.26175,
6.837484340064001
],
[
-1.3849224489857632e-16,
2.26175,
16.2034702536
],
[
2.26175,
2.26175,
2.7698448979715265e-16
],
[
2.26175,
... | [
[
4.5235,
0,
2.7698448979715265e-16
],
[
-2.7698448979715265e-16,
4.5235,
2.7698448979715265e-16
],
[
0,
0,
18.817176
]
] | [
57,
57,
57,
57,
51,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.631782 | 0 | 0.001718 | 115 | 115 | [
"La",
"Sb",
"Te"
] |
mp-763784 | mp-763784 | LiMn2F6 | # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30590997
_cell_length_b 5.30590997
_cell_length_c 4.51251955
_cell_angle_alpha 89.23469905
_cell_angle_beta 89.23469905
_cell_angle_gamma 116.09796724
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F6
_chemical_formula_sum 'Li1 Mn2 F6'
_cell_volume 114.05063179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00490600 0.99509400 0.00000000 1
Mn Mn1 1 0.32119800 0.67880200 0.50000000 1
Mn Mn2 1 0.66836900 0.33163100 0.50000000 1
F F3 1 0.67308100 0.03257600 0.26952000 1
F F4 1 0.33577200 0.00775600 0.74833500 1
F F5 1 0.99224400 0.66422800 0.25166500 1
F F6 1 0.65062200 0.62348200 0.72357700 1
F F7 1 0.96742400 0.32691900 0.73048000 1
F F8 1 0.37651800 0.34937800 0.27642300 1
| # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61571200
_cell_length_b 9.00413800
_cell_length_c 4.51251955
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.44627375
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F6
_chemical_formula_sum 'Li2 Mn4 F12'
_cell_volume 228.10126387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49509400 0.00000000 1.0
Li Li1 1 0.00000000 0.99509400 0.00000000 1.0
Mn Mn2 1 0.50000000 0.17880200 0.50000000 1.0
Mn Mn3 1 0.50000000 0.83163100 0.50000000 1.0
Mn Mn4 1 0.00000000 0.67880200 0.50000000 1.0
Mn Mn5 1 0.00000000 0.33163100 0.50000000 1.0
F F6 1 0.64717150 0.67974750 0.26952000 1.0
F F7 1 0.82823600 0.83599200 0.74833500 1.0
F F8 1 0.17176400 0.83599200 0.25166500 1.0
F F9 1 0.36294800 0.98643000 0.72357700 1.0
F F10 1 0.35282850 0.67974750 0.73048000 1.0
F F11 1 0.63705200 0.98643000 0.27642300 1.0
F F12 1 0.14717150 0.17974750 0.26952000 1.0
F F13 1 0.32823600 0.33599200 0.74833500 1.0
F F14 1 0.67176400 0.33599200 0.25166500 1.0
F F15 1 0.86294800 0.48643000 0.72357700 1.0
F F16 1 0.85282850 0.17974750 0.73048000 1.0
F F17 1 0.13705200 0.48643000 0.27642300 1.0
| [
[
-0.10155328330976025,
4.74047186004559,
-2.2966266459094893
],
[
2.18678407613591,
3.233706342860741,
0.0897140864627985
],
[
2.22221425149616,
1.5798381091824278,
2.7421069654088215
],
[
3.292686728509236,
0.1551869585314002,
3.4512437567017202
],
[... | [
[
4.512117016634848,
0,
-0.060272027727983936
],
[
-0.10205396003770524,
4.7638432751534925,
-2.334108576900584
],
[
0,
0,
5.305909970000001
]
] | [
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.879804 | 0.954 | 0.066709 | 5 | 5 | [
"F",
"Li",
"Mn"
] |
mp-20404 | mp-20404 | Sm2InPd2 | # generated using pymatgen
data_Sm2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81784700
_cell_length_b 7.81784700
_cell_length_c 3.83598900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2InPd2
_chemical_formula_sum 'Sm4 In2 Pd4'
_cell_volume 234.45078255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32491100 0.82491100 0.50000000 1
Sm Sm1 1 0.82491100 0.67508900 0.50000000 1
Sm Sm2 1 0.17508900 0.32491100 0.50000000 1
Sm Sm3 1 0.67508900 0.17508900 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37300900 0.12699100 0.00000000 1
Pd Pd7 1 0.87300900 0.37300900 0.00000000 1
Pd Pd8 1 0.12699100 0.62699100 0.00000000 1
Pd Pd9 1 0.62699100 0.87300900 0.00000000 1
| # generated using pymatgen
data_Sm2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81784700
_cell_length_b 7.81784700
_cell_length_c 3.83598900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2InPd2
_chemical_formula_sum 'Sm4 In2 Pd4'
_cell_volume 234.45078255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82491100 0.32491100 0.50000000 1.0
Sm Sm1 1 0.67508900 0.82491100 0.50000000 1.0
Sm Sm2 1 0.32491100 0.17508900 0.50000000 1.0
Sm Sm3 1 0.17508900 0.67508900 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12699100 0.37300900 0.00000000 1.0
Pd Pd7 1 0.37300900 0.87300900 0.00000000 1.0
Pd Pd8 1 0.62699100 0.12699100 0.00000000 1.0
Pd Pd9 1 0.87300900 0.62699100 0.00000000 1.0
| [
[
1.9179944999999996,
2.540104486617001,
6.449027986617001
],
[
1.9179944999999994,
6.449027986617,
5.277742513383002
],
[
1.9179944999999998,
1.368819013383,
2.540104486617001
],
[
1.9179944999999998,
5.277742513383002,
1.3688190133830005
],
[
0,
... | [
[
3.835989,
0,
2.348865825207228e-16
],
[
-4.787050652386869e-16,
7.817847,
4.787050652386869e-16
],
[
0,
0,
7.817847
]
] | [
62,
62,
62,
62,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.83372 | 0 | 0 | 127 | 127 | [
"In",
"Pd",
"Sm"
] |
mp-1114625 | mp-1114625 | Rb3InCl6 | # generated using pymatgen
data_Rb3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98587448
_cell_length_b 7.98587448
_cell_length_c 7.98587448
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3InCl6
_chemical_formula_sum 'Rb3 In1 Cl6'
_cell_volume 360.12431221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77488300 0.22511700 0.22511700 1
Cl Cl5 1 0.22511700 0.22511700 0.77488300 1
Cl Cl6 1 0.22511700 0.77488300 0.77488300 1
Cl Cl7 1 0.22511700 0.77488300 0.22511700 1
Cl Cl8 1 0.77488300 0.22511700 0.77488300 1
Cl Cl9 1 0.77488300 0.77488300 0.22511700 1
| # generated using pymatgen
data_Rb3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29373200
_cell_length_b 11.29373200
_cell_length_c 11.29373200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3InCl6
_chemical_formula_sum 'Rb12 In4 Cl24'
_cell_volume 1440.49724771
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 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
Cl Cl16 1 0.00000000 0.22511700 0.00000000 1.0
Cl Cl17 1 0.72511700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77488300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72511700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27488300 1.0
Cl Cl21 1 0.77488300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72511700 0.50000000 1.0
Cl Cl23 1 0.72511700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27488300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22511700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77488300 1.0
Cl Cl27 1 0.77488300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22511700 0.50000000 1.0
Cl Cl29 1 0.22511700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77488300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22511700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77488300 1.0
Cl Cl33 1 0.27488300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72511700 0.00000000 1.0
Cl Cl35 1 0.22511700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27488300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72511700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27488300 1.0
Cl Cl39 1 0.27488300 0.50000000 0.00000000 1.0
| [
[
2.305323390371282,
1.6301098021594977,
3.9929372400000025
],
[
6.915970171113845,
4.890329406478488,
11.978811720000003
],
[
4.610646780742563,
3.2602196043189933,
7.985874480000001
],
[
0,
0,
0
],
[
3.343258361711704,
5.052577495307027,
... | [
[
6.915970171113844,
0,
3.992937240000001
],
[
2.3053233903712815,
6.520439208637982,
3.9929372400000007
],
[
0,
0,
7.98587448
]
] | [
37,
37,
37,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.978861 | 3.7156 | 0 | 225 | 225 | [
"Cl",
"In",
"Rb"
] |
mp-1173956 | mp-1173956 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08241500
_cell_length_b 6.11145399
_cell_length_c 6.47553175
_cell_angle_alpha 102.92233978
_cell_angle_beta 103.31569878
_cell_angle_gamma 94.88432770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 114.49333189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.66043900 0.83437600 0.32857400 1
Li Li2 1 0.33956100 0.16562400 0.67142600 1
Mn Mn3 1 0.67770800 0.32936600 0.33318300 1
Mn Mn4 1 0.32229200 0.67063400 0.66681700 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.46660700 0.76176100 0.98512500 1
O O7 1 0.19991100 0.08437700 0.31771500 1
O O8 1 0.85765700 0.42244000 0.65317300 1
O O9 1 0.53339300 0.23823900 0.01487500 1
O O10 1 0.14234300 0.57756000 0.34682700 1
O O11 1 0.80008900 0.91562300 0.68228500 1
| # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08241500
_cell_length_b 6.11145399
_cell_length_c 6.47553175
_cell_angle_alpha 102.92233978
_cell_angle_beta 103.31569878
_cell_angle_gamma 94.88432770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 114.49333180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66043900 0.83437600 0.32857400 1.0
Li Li2 1 0.33956100 0.16562400 0.67142600 1.0
Mn Mn3 1 0.67770800 0.32936600 0.33318300 1.0
Mn Mn4 1 0.32229200 0.67063400 0.66681700 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.46660700 0.76176100 0.98512500 1.0
O O7 1 0.19991100 0.08437700 0.31771500 1.0
O O8 1 0.85765700 0.42244000 0.65317300 1.0
O O9 1 0.53339300 0.23823900 0.01487500 1.0
O O10 1 0.14234300 0.57756000 0.34682700 1.0
O O11 1 0.80008900 0.91562300 0.68228500 1.0
| [
[
-0.42910136674627014,
2.9472645868668375,
-0.6833527200713142
],
[
1.2649538920593237,
4.918253673863209,
0.5184792628049695
],
[
0.8763901244430569,
0.9762754998704661,
3.88041639774931
],
[
1.7501540273260539,
1.9414574958359656,
1.2262651105843334
]... | [
[
2.999546749994921,
0,
-0.7099306493030917
],
[
-0.8582027334925403,
5.894529173733675,
-1.3667054401426284
],
[
0,
0,
6.47553175
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.973695 | 0.9597 | 0.050381 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-559178 | mp-559178 | TmMoClO4 | # generated using pymatgen
data_TmMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26139739
_cell_length_b 6.26139739
_cell_length_c 6.87600926
_cell_angle_alpha 75.76437589
_cell_angle_beta 75.76437589
_cell_angle_gamma 70.65584111
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMoClO4
_chemical_formula_sum 'Tm2 Mo2 Cl2 O8'
_cell_volume 242.52681606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77832000 0.77832000 0.11274000 1
Tm Tm1 1 0.22168000 0.22168000 0.88726000 1
Mo Mo2 1 0.36222900 0.36222900 0.26905300 1
Mo Mo3 1 0.63777100 0.63777100 0.73094700 1
Cl Cl4 1 0.98964700 0.98964700 0.76839300 1
Cl Cl5 1 0.01035300 0.01035300 0.23160700 1
O O6 1 0.70649200 0.70649200 0.46204400 1
O O7 1 0.29350800 0.29350800 0.53795600 1
O O8 1 0.50784200 0.89374800 0.84629200 1
O O9 1 0.45496200 0.45496200 0.80036700 1
O O10 1 0.10625200 0.49215800 0.15370800 1
O O11 1 0.89374800 0.50784200 0.84629200 1
O O12 1 0.54503800 0.54503800 0.19963300 1
O O13 1 0.49215800 0.10625200 0.15370800 1
| # generated using pymatgen
data_TmMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21679600
_cell_length_b 7.24137200
_cell_length_c 6.87600926
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.54252959
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMoClO4
_chemical_formula_sum 'Tm4 Mo4 Cl4 O16'
_cell_volume 485.05363232
_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 0.22168000 0.00000000 0.11274000 1.0
Tm Tm1 1 0.77832000 0.00000000 0.88726000 1.0
Tm Tm2 1 0.72168000 0.50000000 0.11274000 1.0
Tm Tm3 1 0.27832000 0.50000000 0.88726000 1.0
Mo Mo4 1 0.63777100 0.00000000 0.26905300 1.0
Mo Mo5 1 0.36222900 0.00000000 0.73094700 1.0
Mo Mo6 1 0.13777100 0.50000000 0.26905300 1.0
Mo Mo7 1 0.86222900 0.50000000 0.73094700 1.0
Cl Cl8 1 0.01035300 0.00000000 0.76839300 1.0
Cl Cl9 1 0.98964700 0.00000000 0.23160700 1.0
Cl Cl10 1 0.51035300 0.50000000 0.76839300 1.0
Cl Cl11 1 0.48964700 0.50000000 0.23160700 1.0
O O12 1 0.29350800 0.00000000 0.46204400 1.0
O O13 1 0.70649200 0.00000000 0.53795600 1.0
O O14 1 0.29920500 0.19295300 0.84629200 1.0
O O15 1 0.54503800 0.00000000 0.80036700 1.0
O O16 1 0.70079500 0.19295300 0.15370800 1.0
O O17 1 0.29920500 0.80704700 0.84629200 1.0
O O18 1 0.45496200 0.00000000 0.19963300 1.0
O O19 1 0.70079500 0.80704700 0.15370800 1.0
O O20 1 0.79350800 0.50000000 0.46204400 1.0
O O21 1 0.20649200 0.50000000 0.53795600 1.0
O O22 1 0.79920500 0.69295300 0.84629200 1.0
O O23 1 0.04503800 0.50000000 0.80036700 1.0
O O24 1 0.20079500 0.69295300 0.15370800 1.0
O O25 1 0.79920500 0.30704700 0.84629200 1.0
O O26 1 0.95496200 0.50000000 0.19963300 1.0
O O27 1 0.20079500 0.30704700 0.15370800 1.0
| [
[
1.7331463349035996,
1.2883196832628714,
6.78346747974476
],
[
6.08508866556374,
4.523299241596703,
3.172023482335536
],
[
4.986243554483056,
3.7064820133266148,
6.990002465186673
],
[
2.831991445984284,
2.1051369115329592,
2.9654884968936237
],
[
... | [
[
6.06912641054188,
0,
1.5397408510401482
],
[
1.7491085899254604,
5.811618924859573,
1.5397408510401482
],
[
0,
0,
6.87600926
]
] | [
69,
69,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.686917 | 2.8468 | 0 | 12 | 12 | [
"Cl",
"Mo",
"O",
"Tm"
] |
mp-9969 | mp-9969 | ScSi | # generated using pymatgen
data_ScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34183421
_cell_length_b 5.34183421
_cell_length_c 3.66793100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.99568073
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi
_chemical_formula_sum 'Sc2 Si2'
_cell_volume 72.71217576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13888100 0.86111900 0.25000000 1
Sc Sc1 1 0.86111900 0.13888100 0.75000000 1
Si Si2 1 0.41870800 0.58129200 0.25000000 1
Si Si3 1 0.58129200 0.41870800 0.75000000 1
| # generated using pymatgen
data_ScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00254600
_cell_length_b 9.90557401
_cell_length_c 3.66793100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi
_chemical_formula_sum 'Sc4 Si4'
_cell_volume 145.42435172
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.36111900 0.75000000 1.0
Sc Sc1 1 0.00000000 0.13888100 0.25000000 1.0
Sc Sc2 1 0.00000000 0.86111900 0.75000000 1.0
Sc Sc3 1 0.50000000 0.63888100 0.25000000 1.0
Si Si4 1 0.50000000 0.08129200 0.75000000 1.0
Si Si5 1 0.00000000 0.41870800 0.25000000 1.0
Si Si6 1 0.00000000 0.58129200 0.75000000 1.0
Si Si7 1 0.50000000 0.91870800 0.25000000 1.0
| [
[
2.7509482500000004,
3.1956466342544902,
2.566810490247759
],
[
0.9169827500000005,
0.5153928785822846,
1.2755037162286613
],
[
2.7509482500000004,
2.1571975804959145,
-0.0031622086895881744
],
[
0.9169827500000006,
1.55384193234086,
3.845476415166009
]... | [
[
3.667931,
0,
2.245959979321675e-16
],
[
5.967806694437767e-16,
3.7110395128367744,
-1.4995200035235792
],
[
0,
0,
5.34183421
]
] | [
21,
21,
14,
14
] | [
1,
1,
1
] | -0.801134 | 0 | 0 | 63 | 63 | [
"Sc",
"Si"
] |
mp-7426 | mp-7426 | Ba(ZnP)2 | # generated using pymatgen
data_Ba(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25043064
_cell_length_b 7.25043064
_cell_length_c 7.25043064
_cell_angle_alpha 147.63733656
_cell_angle_beta 147.63733656
_cell_angle_gamma 46.42101925
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(ZnP)2
_chemical_formula_sum 'Ba1 Zn2 P2'
_cell_volume 108.81849662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.75000000 0.25000000 0.50000000 1
Zn Zn2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.64022000 0.64022000 0.00000000 1
P P4 1 0.35978000 0.35978000 0.00000000 1
| # generated using pymatgen
data_Ba(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04107400
_cell_length_b 4.04107400
_cell_length_c 13.32720600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(ZnP)2
_chemical_formula_sum 'Ba2 Zn4 P4'
_cell_volume 217.63699321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.25000000 1.0
P P6 1 0.50000000 0.50000000 0.85978000 1.0
P P7 1 0.00000000 0.00000000 0.64022000 1.0
P P8 1 0.00000000 0.00000000 0.35978000 1.0
P P9 1 0.50000000 0.50000000 0.14022000 1.0
| [
[
0,
0,
0
],
[
2.8290433235064167,
0.966800721787013,
2.4990560698701105
],
[
0.7251600101588286,
2.9004021653610392,
2.4990560695328723
],
[
2.2754720582791634,
2.475860632409926,
0.5913314182293775
],
[
1.2787312753860822,
1.3913422547381262,... | [
[
3.8809849801802114,
0,
-1.1261592499612705
],
[
-0.32678164651496555,
3.867202887148052,
-1.1261592506357472
],
[
0,
0,
7.25043064
]
] | [
56,
30,
30,
15,
15
] | [
1,
1,
1
] | -0.648364 | 0 | 0 | 139 | 139 | [
"Ba",
"Zn",
"P"
] |
mp-1181188 | mp-1181188 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17773900
_cell_length_b 7.19411800
_cell_length_c 7.21549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H8
_cell_volume 372.59023600
_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
H H0 1 0.36560300 0.72221700 0.64677900 1
H H1 1 0.86560300 0.77778300 0.35322100 1
H H2 1 0.63439700 0.22221700 0.85322100 1
H H3 1 0.13439700 0.27778300 0.14677900 1
H H4 1 0.64459100 0.14877600 0.77978900 1
H H5 1 0.14459100 0.35122400 0.22021100 1
H H6 1 0.35540900 0.64877600 0.72021100 1
H H7 1 0.85540900 0.85122400 0.27978900 1
| # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17773900
_cell_length_b 7.19411800
_cell_length_c 7.21549700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H8
_cell_volume 372.59023600
_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
H H0 1 0.36560300 0.72221700 0.64677900 1.0
H H1 1 0.86560300 0.77778300 0.35322100 1.0
H H2 1 0.63439700 0.22221700 0.85322100 1.0
H H3 1 0.13439700 0.27778300 0.14677900 1.0
H H4 1 0.64459100 0.14877600 0.77978900 1.0
H H5 1 0.14459100 0.35122400 0.22021100 1.0
H H6 1 0.35540900 0.64877600 0.72021100 1.0
H H7 1 0.85540900 0.85122400 0.27978900 1.0
| [
[
2.6242029116169996,
5.195714319606,
4.6668319341630005
],
[
6.2130724116169995,
5.595462680393999,
2.548665065837001
],
[
4.553536088383,
1.5986553196059998,
6.156413565837
],
[
0.9646665883829998,
1.998403680394,
1.0590834341630002
],
[
4.626705... | [
[
7.177739,
0,
4.395097545732562e-16
],
[
-4.405126790694179e-16,
7.194118,
4.405126790694179e-16
],
[
0,
0,
7.215497
]
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | 0.004302 | 9.7306 | 0.004302 | 19 | 19 | [
"H"
] |
mp-977384 | mp-977384 | ZnSiRh2 | # generated using pymatgen
data_ZnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22721445
_cell_length_b 4.22721445
_cell_length_c 4.22721445
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiRh2
_chemical_formula_sum 'Zn1 Si1 Rh2'
_cell_volume 53.41310712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ZnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97818401
_cell_length_b 5.97818401
_cell_length_c 5.97818401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiRh2
_chemical_formula_sum 'Zn4 Si4 Rh8'
_cell_volume 213.65242917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.4405834006297753,
1.725753072636639,
4.22721445
],
[
0,
0,
0
],
[
1.2202917003148879,
0.8628765363183192,
2.113607225
],
[
3.6608751009446636,
2.588629608954958,
6.340821674999999
]
] | [
[
3.660875100944664,
0,
2.1136072249999995
],
[
1.2202917003148877,
3.4515061452732767,
2.113607225
],
[
0,
0,
4.22721445
]
] | [
30,
14,
45,
45
] | [
1,
1,
1
] | -0.635792 | 0 | 0.001481 | 225 | 225 | [
"Zn",
"Si",
"Rh"
] |
mp-1173988 | mp-1173988 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11111288
_cell_length_b 5.11111288
_cell_length_c 9.17175529
_cell_angle_alpha 63.90329464
_cell_angle_beta 63.90329464
_cell_angle_gamma 32.44452462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 114.25768177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33366900 0.33366900 0.84440100 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.66633100 0.66633100 0.15559900 1
Mn Mn3 1 0.66941600 0.66941600 0.67281600 1
Mn Mn4 1 0.33058400 0.33058400 0.32718400 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.35011300 0.35011300 0.06835400 1
O O7 1 0.01584600 0.01584600 0.75069200 1
O O8 1 0.67700700 0.67700700 0.40714300 1
O O9 1 0.32299300 0.32299300 0.59285700 1
O O10 1 0.98415400 0.98415400 0.24930800 1
O O11 1 0.64988700 0.64988700 0.93164600 1
| # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81523000
_cell_length_b 2.85572400
_cell_length_c 9.17175529
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.26636316
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li6 Mn4 Co2 O12'
_cell_volume 228.51536339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83366900 0.50000000 0.15559900 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.16633100 0.50000000 0.84440100 1.0
Li Li3 1 0.33366900 0.00000000 0.15559900 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.66633100 0.00000000 0.84440100 1.0
Mn Mn6 1 0.66941600 0.00000000 0.32718400 1.0
Mn Mn7 1 0.33058400 0.00000000 0.67281600 1.0
Mn Mn8 1 0.16941600 0.50000000 0.32718400 1.0
Mn Mn9 1 0.83058400 0.50000000 0.67281600 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.35011300 0.00000000 0.93164600 1.0
O O13 1 0.01584600 0.00000000 0.24930800 1.0
O O14 1 0.17700700 0.50000000 0.59285700 1.0
O O15 1 0.82299300 0.50000000 0.40714300 1.0
O O16 1 0.98415400 0.00000000 0.75069200 1.0
O O17 1 0.64988700 0.00000000 0.06835400 1.0
O O18 1 0.85011300 0.50000000 0.93164600 1.0
O O19 1 0.51584600 0.50000000 0.24930800 1.0
O O20 1 0.67700700 0.00000000 0.59285700 1.0
O O21 1 0.32299300 0.00000000 0.40714300 1.0
O O22 1 0.48415400 0.50000000 0.75069200 1.0
O O23 1 0.14988700 0.50000000 0.06835400 1.0
| [
[
1.5899524358585515,
2.387268068209413,
7.501470391900113
],
[
0.6669264821750974,
2.444663886947158,
4.484593942100975
],
[
2.5571197776036705,
2.5020597056849043,
1.958591224279245
],
[
3.20153022188502,
4.8323768839839945,
6.572225583681144
],
[
... | [
[
2.8132192491120267,
0,
0.490873731977407
],
[
1.3338529643501948,
4.889327773894316,
0.6624085303056886
],
[
0,
0,
8.306779353896262
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.981283 | 0.387 | 0.042793 | 12 | 12 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-16886 | mp-16886 | CdAu | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22227163
_cell_length_b 8.22227163
_cell_length_c 6.03313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999701
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAu
_chemical_formula_sum 'Cd9 Au9'
_cell_volume 353.22967685
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.64621400 0.21135700 1
Cd Cd1 1 0.64621400 0.00000000 0.21135700 1
Cd Cd2 1 0.35378600 0.35378600 0.21135700 1
Cd Cd3 1 0.31140000 0.00000000 0.91739100 1
Cd Cd4 1 0.68860000 0.68860000 0.91739100 1
Cd Cd5 1 0.00000000 0.31140000 0.91739100 1
Cd Cd6 1 0.33333300 0.66666700 0.49788300 1
Cd Cd7 1 0.00000000 0.00000000 0.64814800 1
Cd Cd8 1 0.66666700 0.33333300 0.49788300 1
Au Au9 1 0.00000000 0.64199700 0.71124800 1
Au Au10 1 0.64199700 0.00000000 0.71124800 1
Au Au11 1 0.35800300 0.35800300 0.71124800 1
Au Au12 1 0.31177200 0.00000000 0.41970800 1
Au Au13 1 0.68822800 0.68822800 0.41970800 1
Au Au14 1 0.00000000 0.31177200 0.41970800 1
Au Au15 1 0.33333300 0.66666700 0.98676800 1
Au Au16 1 0.00000000 0.00000000 0.16180100 1
Au Au17 1 0.66666700 0.33333300 0.98676800 1
| # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22227163
_cell_length_b 8.22227163
_cell_length_c 6.03313300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAu
_chemical_formula_sum 'Cd9 Au9'
_cell_volume 353.22966633
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.64621400 0.21135700 1.0
Cd Cd1 1 0.64621400 0.00000000 0.21135700 1.0
Cd Cd2 1 0.35378600 0.35378600 0.21135700 1.0
Cd Cd3 1 0.31140000 0.00000000 0.91739100 1.0
Cd Cd4 1 0.68860000 0.68860000 0.91739100 1.0
Cd Cd5 1 0.00000000 0.31140000 0.91739100 1.0
Cd Cd6 1 0.33333333 0.66666667 0.49788300 1.0
Cd Cd7 1 0.00000000 0.00000000 0.64814800 1.0
Cd Cd8 1 0.66666667 0.33333333 0.49788300 1.0
Au Au9 1 0.00000000 0.64199700 0.71124800 1.0
Au Au10 1 0.64199700 0.00000000 0.71124800 1.0
Au Au11 1 0.35800300 0.35800300 0.71124800 1.0
Au Au12 1 0.31177200 0.00000000 0.41970800 1.0
Au Au13 1 0.68822800 0.68822800 0.41970800 1.0
Au Au14 1 0.00000000 0.31177200 0.41970800 1.0
Au Au15 1 0.33333333 0.66666667 0.98676800 1.0
Au Au16 1 0.00000000 0.00000000 0.16180100 1.0
Au Au17 1 0.66666667 0.33333333 0.98676800 1.0
| [
[
4.757988108519003,
7.120696322937114,
1.2022108525128337
],
[
4.757988108519001,
2.519202669306631,
1.4544621639801334
],
[
4.757988108519002,
4.6014936536304845,
-2.6566737596849386
],
[
0.49839108399700216,
4.903311487974498,
2.8309278663280044
],
... | [
[
6.033133,
0,
3.6942285086401344e-16
],
[
2.726207505656126e-15,
7.120696322937114,
-4.111136186595986
],
[
0,
0,
8.22227163
]
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.160321 | 0 | 0.014823 | 157 | 157 | [
"Cd",
"Au"
] |
mp-865080 | mp-865080 | NaCeAu2 | # generated using pymatgen
data_NaCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10301569
_cell_length_b 5.10301569
_cell_length_c 5.10301569
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeAu2
_chemical_formula_sum 'Na1 Ce1 Au2'
_cell_volume 93.96491246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_NaCeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21675400
_cell_length_b 7.21675400
_cell_length_c 7.21675400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeAu2
_chemical_formula_sum 'Na4 Ce4 Au8'
_cell_volume 375.85964948
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.9462274823003836,
2.08329743165277,
5.103015689999999
],
[
1.473113741150192,
1.0416487158263854,
2.5515078450000006
],
[
4.419341223450576,
3.1249461474791547,
7.654523535
]
] | [
[
4.419341223450576,
0,
2.5515078450000006
],
[
1.4731137411501918,
4.16659486330554,
2.551507845
],
[
0,
0,
5.103015689999999
]
] | [
11,
58,
79,
79
] | [
1,
1,
1
] | -0.503554 | 0 | 0.017078 | 225 | 225 | [
"Na",
"Ce",
"Au"
] |
mp-30927 | mp-30927 | CsAs4F13 | # generated using pymatgen
data_CsAs4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72389650
_cell_length_b 7.72389650
_cell_length_c 7.72389650
_cell_angle_alpha 101.35502139
_cell_angle_beta 101.35502139
_cell_angle_gamma 127.31700866
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAs4F13
_chemical_formula_sum 'Cs1 As4 F13'
_cell_volume 328.41646836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.78829300 0.46475200 0.28927700 1
As As2 1 0.53524800 0.82452600 0.32354100 1
As As3 1 0.50098500 0.21170700 0.67645900 1
As As4 1 0.17547400 0.49901500 0.71072300 1
F F5 1 0.99265500 0.42842300 0.26966700 1
F F6 1 0.57157700 0.84124300 0.56423200 1
F F7 1 0.27701100 0.00734500 0.43576800 1
F F8 1 0.15875700 0.72298900 0.73033300 1
F F9 1 0.52567500 0.16863200 0.12568500 1
F F10 1 0.75000000 0.25000000 0.50000000 1
F F11 1 0.46846600 0.71389900 0.90930000 1
F F12 1 0.28610100 0.19540100 0.75456600 1
F F13 1 0.44083400 0.53153400 0.24543400 1
F F14 1 0.80459900 0.55916600 0.09070000 1
F F15 1 0.04294700 0.39999000 0.87431500 1
F F16 1 0.60001000 0.47432500 0.64295700 1
F F17 1 0.83136800 0.95705300 0.35704300 1
| # generated using pymatgen
data_CsAs4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78902800
_cell_length_b 9.78902800
_cell_length_c 6.85450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAs4F13
_chemical_formula_sum 'Cs2 As8 F26'
_cell_volume 656.83293643
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.48286800 0.80640900 0.01811600 1.0
As As3 1 0.30640900 0.01713200 0.48188400 1.0
As As4 1 0.69359100 0.98286800 0.48188400 1.0
As As5 1 0.51713200 0.19359100 0.01811600 1.0
As As6 1 0.98286800 0.30640900 0.51811600 1.0
As As7 1 0.80640900 0.51713200 0.98188400 1.0
As As8 1 0.19359100 0.48286800 0.98188400 1.0
As As9 1 0.01713200 0.69359100 0.51811600 1.0
F F10 1 0.35271750 0.91694950 0.92429450 1.0
F F11 1 0.41694950 0.14728250 0.57570550 1.0
F F12 1 0.58305050 0.85271750 0.57570550 1.0
F F13 1 0.64728250 0.08305050 0.92429450 1.0
F F14 1 0.38432100 0.74136400 0.21568900 1.0
F F15 1 0.50000000 0.00000000 0.25000000 1.0
F F16 1 0.57736650 0.33193350 0.86346750 1.0
F F17 1 0.83193350 0.92263350 0.63653250 1.0
F F18 1 0.16806650 0.07736650 0.63653250 1.0
F F19 1 0.42263350 0.66806650 0.86346750 1.0
F F20 1 0.61567900 0.25863600 0.21568900 1.0
F F21 1 0.75863600 0.88432100 0.28431100 1.0
F F22 1 0.24136400 0.11567900 0.28431100 1.0
F F23 1 0.85271750 0.41694950 0.42429450 1.0
F F24 1 0.91694950 0.64728250 0.07570550 1.0
F F25 1 0.08305050 0.35271750 0.07570550 1.0
F F26 1 0.14728250 0.58305050 0.42429450 1.0
F F27 1 0.88432100 0.24136400 0.71568900 1.0
F F28 1 0.00000000 0.50000000 0.75000000 1.0
F F29 1 0.07736650 0.83193350 0.36346750 1.0
F F30 1 0.33193350 0.42263350 0.13653250 1.0
F F31 1 0.66806650 0.57736650 0.13653250 1.0
F F32 1 0.92263350 0.16806650 0.36346750 1.0
F F33 1 0.11567900 0.75863600 0.71568900 1.0
F F34 1 0.25863600 0.38432100 0.78431100 1.0
F F35 1 0.74136400 0.61567900 0.78431100 1.0
| [
[
0,
0,
0
],
[
1.966382034425028,
2.0023430177079824,
3.4726163530121332
],
[
4.071151352723784,
2.239514590832518,
7.505301486128842
],
[
5.365567098948716,
4.68237348774954,
4.8910186267874085
],
[
7.025194801731553,
4.919545060874076,
8.... | [
[
6.142765096954698,
0,
3.041481086311526
],
[
3.071382546959843,
6.921888078582057,
1.5207405424043996
],
[
0,
0,
7.7238965
]
] | [
55,
33,
33,
33,
33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.572817 | 5.2957 | 0 | 82 | 82 | [
"As",
"Cs",
"F"
] |
mp-1232423 | mp-1232423 | Zr2CuTc | # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65462231
_cell_length_b 4.65462231
_cell_length_c 4.65462231
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuTc
_chemical_formula_sum 'Zr2 Cu1 Tc1'
_cell_volume 71.30801429
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58263000
_cell_length_b 6.58263000
_cell_length_c 6.58263000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CuTc
_chemical_formula_sum 'Zr8 Cu4 Tc4'
_cell_volume 285.23205696
_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 0.75000000 0.25000000 0.75000000 1.0
Zr Zr1 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr3 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr4 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr5 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr6 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr7 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
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.031021165481806,
2.8503624012186846,
6.981933464999999
],
[
1.34367372182727,
0.9501208004062278,
2.327311155000001
],
[
2.6873474436545384,
1.9002416008124556,
4.654622310000001
],
[
0,
0,
0
]
] | [
[
4.031021165481806,
0,
2.3273111550000003
],
[
1.3436737218272676,
3.800483201624913,
2.327311155
],
[
0,
0,
4.654622309999999
]
] | [
40,
40,
29,
43
] | [
1,
1,
1
] | -0.269831 | 0 | 0 | 225 | 225 | [
"Cu",
"Tc",
"Zr"
] |
mp-1187920 | mp-1187920 | ZnGeRh2 | # generated using pymatgen
data_ZnGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30354521
_cell_length_b 4.30354521
_cell_length_c 4.30354521
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGeRh2
_chemical_formula_sum 'Zn1 Ge1 Rh2'
_cell_volume 56.35910799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ZnGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08613200
_cell_length_b 6.08613200
_cell_length_c 6.08613200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGeRh2
_chemical_formula_sum 'Zn4 Ge4 Rh8'
_cell_volume 225.43643223
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.484652985463225,
1.7569149749164457,
4.303545210000002
],
[
3.7269794781948367,
2.6353724623746695,
6.455317815000002
],
[
1.2423264927316118,
0.8784574874582225,
2.1517726050000014
]
] | [
[
3.7269794781948367,
0,
2.1517726050000006
],
[
1.2423264927316116,
3.513829949832893,
2.1517726050000006
],
[
0,
0,
4.30354521
]
] | [
30,
32,
45,
45
] | [
1,
1,
1
] | -0.495793 | 0 | 0 | 225 | 225 | [
"Ge",
"Rh",
"Zn"
] |
mp-638841 | mp-638841 | Eu(AsRh)2 | # generated using pymatgen
data_Eu(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45476948
_cell_length_b 6.45476948
_cell_length_c 6.45476948
_cell_angle_alpha 142.92869424
_cell_angle_beta 142.92869424
_cell_angle_gamma 53.43232549
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(AsRh)2
_chemical_formula_sum 'Eu1 As2 Rh2'
_cell_volume 97.10445927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.62911300 0.62911300 0.00000000 1
As As2 1 0.37088700 0.37088700 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Eu(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10387400
_cell_length_b 4.10387400
_cell_length_c 11.53137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(AsRh)2
_chemical_formula_sum 'Eu2 As4 Rh4'
_cell_volume 194.20891871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.50000000 0.50000000 0.87088700 1.0
As As3 1 0.00000000 0.00000000 0.62911300 1.0
As As4 1 0.00000000 0.00000000 0.37088700 1.0
As As5 1 0.50000000 0.50000000 0.12911300 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.1726882304865813,
2.4323552846245895,
0.02530792822021318
],
[
1.2808856592384463,
1.4339696595819191,
3.8202619715417914
],
[
2.8088883455944638,
0.9665812360516269,
1.9227849499018417
],
[
0.6446855441305633,
2.89974370815488... | [
[
3.8909897463264143,
0,
-1.304599790077319
],
[
-0.43741585660138693,
3.86632494420651,
-1.3045997901606767
],
[
0,
0,
6.45476948
]
] | [
63,
33,
33,
45,
45
] | [
1,
1,
1
] | -0.81244 | 0 | 0 | 139 | 139 | [
"As",
"Eu",
"Rh"
] |
mp-776117 | mp-776117 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66514639
_cell_length_b 4.66514639
_cell_length_c 3.19117788
_cell_angle_alpha 87.21933924
_cell_angle_beta 87.21933924
_cell_angle_gamma 86.68629863
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li1 Mn1 F4'
_cell_volume 69.18093411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
F F2 1 0.70873000 0.29127000 0.50000000 1
F F3 1 0.29127000 0.70873000 0.50000000 1
F F4 1 0.19357600 0.19357600 0.03623500 1
F F5 1 0.80642400 0.80642400 0.96376500 1
| # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78551200
_cell_length_b 6.40399800
_cell_length_c 3.19117788
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.82483558
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 138.36186807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
F F4 1 0.50000000 0.79127000 0.50000000 1.0
F F5 1 0.50000000 0.20873000 0.50000000 1.0
F F6 1 0.80642400 0.00000000 0.03623500 1.0
F F7 1 0.19357600 0.00000000 0.96376500 1.0
F F8 1 0.00000000 0.29127000 0.50000000 1.0
F F9 1 0.00000000 0.70873000 0.50000000 1.0
F F10 1 0.30642400 0.50000000 0.03623500 1.0
F F11 1 0.69357600 0.50000000 0.96376500 1.0
| [
[
0.10674404067790078,
2.3262253788813765,
2.4674023701085805
],
[
1.593710243918129,
0,
0.07740622636934273
],
[
1.7450156518174262,
3.297331425549196,
1.6273383779340516
],
[
1.6558929173746333,
1.3551193322135573,
3.4622788150217954
],
[
3.24408... | [
[
3.187420487836258,
0,
0.15481245273868546
],
[
0.21348808135580152,
4.652450757762753,
0.26965835021716106
],
[
0,
0,
4.66514639
]
] | [
3,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.928566 | 1.9809 | 0.007041 | 12 | 12 | [
"F",
"Li",
"Mn"
] |
mp-1216673 | mp-1216673 | U2CS | # generated using pymatgen
data_U2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53784716
_cell_length_b 6.53784716
_cell_length_c 6.53784762
_cell_angle_alpha 32.59540365
_cell_angle_beta 32.59540365
_cell_angle_gamma 32.59539731
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CS
_chemical_formula_sum 'U2 C1 S1'
_cell_volume 72.12209843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26162700 0.26162700 0.26162700 1
U U1 1 0.73837300 0.73837300 0.73837300 1
C C2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_U2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66940841
_cell_length_b 3.66940841
_cell_length_c 18.55525128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CS
_chemical_formula_sum 'U6 C3 S3'
_cell_volume 216.36627895
_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
U U0 1 0.33333333 0.66666667 0.92829367 1.0
U U1 1 0.00000000 0.00000000 0.73837300 1.0
U U2 1 0.00000000 0.00000000 0.26162700 1.0
U U3 1 0.66666667 0.33333333 0.07170633 1.0
U U4 1 0.66666667 0.33333333 0.59496033 1.0
U U5 1 0.33333333 0.66666667 0.40503967 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.66666667 0.33333333 0.33333333 1.0
C C8 1 0.33333333 0.66666667 0.66666667 1.0
S S9 1 0.66666667 0.33333333 0.83333333 1.0
S S10 1 0.33333333 0.66666667 0.16666667 1.0
S S11 1 1.00000000 1.00000000 0.50000000 1.0
| [
[
1.342775320117233,
0.8194676276821429,
1.9452308446057553
],
[
3.7896281402184093,
2.3127306075234864,
6.652096884247597
],
[
0,
0,
0
],
[
2.5662017301678213,
1.5660991176028145,
4.2986638644266755
]
] | [
[
3.521959189654811,
0,
1.029740054426677
],
[
1.6104442706808315,
3.132198235205629,
1.029740054426677
],
[
0,
0,
6.53784762
]
] | [
92,
92,
6,
16
] | [
1,
1,
1
] | -0.878771 | 0 | 0 | 166 | 166 | [
"C",
"S",
"U"
] |
mp-22653 | mp-22653 | Eu(SiAg)2 | # generated using pymatgen
data_Eu(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13080561
_cell_length_b 6.13080561
_cell_length_c 6.13080561
_cell_angle_alpha 138.79715961
_cell_angle_beta 138.79715961
_cell_angle_gamma 59.68427887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiAg)2
_chemical_formula_sum 'Eu1 Si2 Ag2'
_cell_volume 98.98825589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.60882800 0.60882800 0.00000000 1
Si Si2 1 0.39117200 0.39117200 0.00000000 1
Ag Ag3 1 0.75000000 0.25000000 0.50000000 1
Ag Ag4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Eu(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31443000
_cell_length_b 4.31443000
_cell_length_c 10.63571800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiAg)2
_chemical_formula_sum 'Eu2 Si4 Ag4'
_cell_volume 197.97651156
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.89117200 1.0
Si Si3 1 0.00000000 0.00000000 0.60882800 1.0
Si Si4 1 0.00000000 0.00000000 0.39117200 1.0
Si Si5 1 0.50000000 0.50000000 0.10882800 1.0
Ag Ag6 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag7 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.1113350746489132,
2.434097054057054,
-0.5141124013172267
],
[
1.356532820140605,
1.5639073972117017,
3.608725478832869
],
[
2.8862298304755414,
0.9995011128171888,
1.5473065388048484
],
[
0.5816380643139762,
2.9985033384515667,... | [
[
4.038525713556324,
0,
-1.5180962661481237
],
[
-0.5706578187668063,
3.9980044512687556,
-1.5180962663362347
],
[
0,
0,
6.13080561
]
] | [
63,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.333058 | 0 | 0 | 139 | 139 | [
"Ag",
"Eu",
"Si"
] |
mp-3838 | mp-3838 | Li5ReN4 | # generated using pymatgen
data_Li5ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92413100
_cell_length_b 6.67056300
_cell_length_c 6.75608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5ReN4
_chemical_formula_sum 'Li10 Re2 N8'
_cell_volume 221.91517466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30350100 0.00000000 0.00000000 1
Li Li1 1 0.69649900 0.50000000 0.50000000 1
Li Li2 1 0.24467500 0.76234000 0.30130400 1
Li Li3 1 0.24467500 0.23766000 0.69869600 1
Li Li4 1 0.75532500 0.26234000 0.19869600 1
Li Li5 1 0.75532500 0.73766000 0.80130400 1
Li Li6 1 0.75532500 0.73766000 0.19869600 1
Li Li7 1 0.75532500 0.26234000 0.80130400 1
Li Li8 1 0.24467500 0.76234000 0.69869600 1
Li Li9 1 0.24467500 0.23766000 0.30130400 1
Re Re10 1 0.27823500 0.50000000 0.00000000 1
Re Re11 1 0.72176500 0.00000000 0.50000000 1
N N12 1 0.07318000 0.72980700 0.00000000 1
N N13 1 0.51825700 0.00000000 0.72873100 1
N N14 1 0.48174300 0.50000000 0.22873100 1
N N15 1 0.48174300 0.50000000 0.77126900 1
N N16 1 0.07318000 0.27019300 0.00000000 1
N N17 1 0.92682000 0.22980700 0.50000000 1
N N18 1 0.92682000 0.77019300 0.50000000 1
N N19 1 0.51825700 0.00000000 0.27126900 1
| # generated using pymatgen
data_Li5ReN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92413100
_cell_length_b 6.67056300
_cell_length_c 6.75608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5ReN4
_chemical_formula_sum 'Li10 Re2 N8'
_cell_volume 221.91517466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30350100 0.00000000 0.00000000 1.0
Li Li1 1 0.69649900 0.50000000 0.50000000 1.0
Li Li2 1 0.24467500 0.76234000 0.30130400 1.0
Li Li3 1 0.24467500 0.23766000 0.69869600 1.0
Li Li4 1 0.75532500 0.26234000 0.19869600 1.0
Li Li5 1 0.75532500 0.73766000 0.80130400 1.0
Li Li6 1 0.75532500 0.73766000 0.19869600 1.0
Li Li7 1 0.75532500 0.26234000 0.80130400 1.0
Li Li8 1 0.24467500 0.76234000 0.69869600 1.0
Li Li9 1 0.24467500 0.23766000 0.30130400 1.0
Re Re10 1 0.27823500 0.50000000 0.00000000 1.0
Re Re11 1 0.72176500 0.00000000 0.50000000 1.0
N N12 1 0.07318000 0.72980700 0.00000000 1.0
N N13 1 0.51825700 0.00000000 0.72873100 1.0
N N14 1 0.48174300 0.50000000 0.22873100 1.0
N N15 1 0.48174300 0.50000000 0.77126900 1.0
N N16 1 0.07318000 0.27019300 0.00000000 1.0
N N17 1 0.92682000 0.22980700 0.50000000 1.0
N N18 1 0.92682000 0.77019300 0.50000000 1.0
N N19 1 0.51825700 0.00000000 0.27126900 1.0
| [
[
1.4944786826310001,
0,
9.151042675390038e-17
],
[
3.429652317369,
3.3352815,
3.3780410000000005
],
[
1.2048117524249997,
5.08523699742,
2.0356345309280006
],
[
1.204811752425,
1.58532600258,
4.720447469072
],
[
3.719319247575,
1.74995549742,
... | [
[
4.924131,
0,
3.015160633866128e-16
],
[
-4.0845418132303826e-16,
6.670563,
4.0845418132303826e-16
],
[
0,
0,
6.756082
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.806461 | 2.8489 | 0 | 59 | 59 | [
"Li",
"Re",
"N"
] |
mp-31258 | mp-31258 | Pr2MoC2 | # generated using pymatgen
data_Pr2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86343800
_cell_length_b 5.86343800
_cell_length_c 10.50958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MoC2
_chemical_formula_sum 'Pr8 Mo4 C8'
_cell_volume 361.31846702
_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 0.80254600 0.80254600 0.65531300 1
Pr Pr1 1 0.19745400 0.19745400 0.65531300 1
Pr Pr2 1 0.80254600 0.80254600 0.34468700 1
Pr Pr3 1 0.30254600 0.69745400 0.15531300 1
Pr Pr4 1 0.69745400 0.30254600 0.15531300 1
Pr Pr5 1 0.69745400 0.30254600 0.84468700 1
Pr Pr6 1 0.30254600 0.69745400 0.84468700 1
Pr Pr7 1 0.19745400 0.19745400 0.34468700 1
Mo Mo8 1 0.17542200 0.17542200 0.00000000 1
Mo Mo9 1 0.32457800 0.67542200 0.50000000 1
Mo Mo10 1 0.67542200 0.32457800 0.50000000 1
Mo Mo11 1 0.82457800 0.82457800 0.00000000 1
C C12 1 0.50000000 0.00000000 0.00000000 1
C C13 1 0.50000000 0.00000000 0.50000000 1
C C14 1 0.00000000 0.50000000 0.50000000 1
C C15 1 0.00000000 0.50000000 0.00000000 1
C C16 1 0.00000000 0.00000000 0.85799600 1
C C17 1 0.50000000 0.50000000 0.35799600 1
C C18 1 0.50000000 0.50000000 0.64200400 1
C C19 1 0.00000000 0.00000000 0.14200400 1
| # generated using pymatgen
data_Pr2MoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86343800
_cell_length_b 5.86343800
_cell_length_c 10.50958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MoC2
_chemical_formula_sum 'Pr8 Mo4 C8'
_cell_volume 361.31846702
_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 0.80254600 0.80254600 0.65531300 1.0
Pr Pr1 1 0.19745400 0.19745400 0.65531300 1.0
Pr Pr2 1 0.80254600 0.80254600 0.34468700 1.0
Pr Pr3 1 0.30254600 0.69745400 0.15531300 1.0
Pr Pr4 1 0.69745400 0.30254600 0.15531300 1.0
Pr Pr5 1 0.69745400 0.30254600 0.84468700 1.0
Pr Pr6 1 0.30254600 0.69745400 0.84468700 1.0
Pr Pr7 1 0.19745400 0.19745400 0.34468700 1.0
Mo Mo8 1 0.17542200 0.17542200 0.00000000 1.0
Mo Mo9 1 0.32457800 0.67542200 0.50000000 1.0
Mo Mo10 1 0.67542200 0.32457800 0.50000000 1.0
Mo Mo11 1 0.82457800 0.82457800 0.00000000 1.0
C C12 1 0.50000000 0.00000000 0.00000000 1.0
C C13 1 0.50000000 0.00000000 0.50000000 1.0
C C14 1 0.00000000 0.50000000 0.50000000 1.0
C C15 1 0.00000000 0.50000000 0.00000000 1.0
C C16 1 0.00000000 0.00000000 0.85799600 1.0
C C17 1 0.50000000 0.50000000 0.35799600 1.0
C C18 1 0.50000000 0.50000000 0.64200400 1.0
C C19 1 0.00000000 0.00000000 0.14200400 1.0
| [
[
4.705678713148,
4.705678713148,
6.887066364479001
],
[
1.157759286852,
1.157759286852,
6.887066364479
],
[
4.705678713148,
4.705678713148,
3.6225166355210003
],
[
1.7739597131479998,
4.0894782868520005,
1.6322748644790004
],
[
4.0894782868520005,... | [
[
5.863438,
0,
3.5903202893494796e-16
],
[
-3.5903202893494796e-16,
5.863438,
3.5903202893494796e-16
],
[
0,
0,
10.509583
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.150727 | 0 | 0 | 136 | 136 | [
"C",
"Mo",
"Pr"
] |
mp-1219369 | mp-1219369 | ScAlNi | # generated using pymatgen
data_ScAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11345892
_cell_length_b 5.11345892
_cell_length_c 8.18618700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.21885851
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlNi
_chemical_formula_sum 'Sc4 Al4 Ni4'
_cell_volume 186.81285663
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33297900 0.66702100 0.20310700 1
Sc Sc1 1 0.66899800 0.33100200 0.32536000 1
Sc Sc2 1 0.66899800 0.33100200 0.67464000 1
Sc Sc3 1 0.33297900 0.66702100 0.79689300 1
Al Al4 1 0.99392100 0.00607900 0.26394700 1
Al Al5 1 0.99392100 0.00607900 0.73605300 1
Al Al6 1 0.83185400 0.65620600 0.00000000 1
Al Al7 1 0.34379400 0.16814600 0.00000000 1
Ni Ni8 1 0.83333800 0.16666200 0.00000000 1
Ni Ni9 1 0.17378900 0.34502300 0.50000000 1
Ni Ni10 1 0.65497700 0.82621100 0.50000000 1
Ni Ni11 1 0.17040200 0.82959800 0.50000000 1
| # generated using pymatgen
data_ScAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17371400
_cell_length_b 8.82170800
_cell_length_c 8.18618700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlNi
_chemical_formula_sum 'Sc8 Al8 Ni8'
_cell_volume 373.62571295
_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
Sc Sc0 1 0.50000000 0.83297900 0.79689300 1.0
Sc Sc1 1 0.50000000 0.16899800 0.67464000 1.0
Sc Sc2 1 0.50000000 0.16899800 0.32536000 1.0
Sc Sc3 1 0.50000000 0.83297900 0.20310700 1.0
Sc Sc4 1 0.00000000 0.33297900 0.79689300 1.0
Sc Sc5 1 0.00000000 0.66899800 0.67464000 1.0
Sc Sc6 1 0.00000000 0.66899800 0.32536000 1.0
Sc Sc7 1 0.00000000 0.33297900 0.20310700 1.0
Al Al8 1 0.50000000 0.49392100 0.73605300 1.0
Al Al9 1 0.50000000 0.49392100 0.26394700 1.0
Al Al10 1 0.74403000 0.08782400 0.00000000 1.0
Al Al11 1 0.25597000 0.08782400 0.00000000 1.0
Al Al12 1 0.00000000 0.99392100 0.73605300 1.0
Al Al13 1 0.00000000 0.99392100 0.26394700 1.0
Al Al14 1 0.24403000 0.58782400 0.00000000 1.0
Al Al15 1 0.75597000 0.58782400 0.00000000 1.0
Ni Ni16 1 0.50000000 0.33333800 0.00000000 1.0
Ni Ni17 1 0.25940600 0.91438300 0.50000000 1.0
Ni Ni18 1 0.74059400 0.91438300 0.50000000 1.0
Ni Ni19 1 0.50000000 0.67040200 0.50000000 1.0
Ni Ni20 1 0.00000000 0.83333800 0.00000000 1.0
Ni Ni21 1 0.75940600 0.41438300 0.50000000 1.0
Ni Ni22 1 0.24059400 0.41438300 0.50000000 1.0
Ni Ni23 1 0.00000000 0.17040200 0.50000000 1.0
| [
[
2.5796291503992537,
1.4860286185551428,
6.523515116991001
],
[
0.02266626279531119,
2.985624239835405,
5.5227291976799995
],
[
0.02266626279531119,
2.985624239835405,
2.6634578023200004
],
[
2.5796291503992537,
1.4860286185551428,
1.6626718830089997
],... | [
[
5.11345892,
0,
3.131090549474741e-16
],
[
-2.4961193705250673,
4.462829843789376,
3.131090549474741e-16
],
[
0,
0,
8.186187
]
] | [
21,
21,
21,
21,
13,
13,
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.592525 | 0 | 0.014473 | 38 | 38 | [
"Al",
"Ni",
"Sc"
] |
mp-754604 | mp-754604 | BaBePO4F | # generated using pymatgen
data_BaBePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93334936
_cell_length_b 4.93334936
_cell_length_c 9.14937088
_cell_angle_alpha 74.65341806
_cell_angle_beta 74.65341806
_cell_angle_gamma 90.11592510
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBePO4F
_chemical_formula_sum 'Ba2 Be2 P2 O8 F2'
_cell_volume 206.45702199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00049500 0.75046100 0.99939600 1
Ba Ba1 1 0.75046100 0.00049500 0.49939600 1
Be Be2 1 0.16739000 0.40097500 0.66353800 1
Be Be3 1 0.40097500 0.16739000 0.16353800 1
P P4 1 0.58280900 0.31223900 0.83449300 1
P P5 1 0.31223900 0.58280900 0.33449300 1
O O6 1 0.84014100 0.48599500 0.70301800 1
O O7 1 0.60232400 0.35406800 0.99498400 1
O O8 1 0.99916900 0.58301800 0.34102200 1
O O9 1 0.30691000 0.43611800 0.80132100 1
O O10 1 0.35406800 0.60232400 0.49498400 1
O O11 1 0.58301800 0.99916900 0.84102200 1
O O12 1 0.43611800 0.30691000 0.30132100 1
O O13 1 0.48599500 0.84014100 0.20301800 1
F F14 1 0.17364200 0.08695300 0.65179800 1
F F15 1 0.08695300 0.17364200 0.15179800 1
| # generated using pymatgen
data_BaBePO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96974800
_cell_length_b 6.98386400
_cell_length_c 9.14937088
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.00335914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBePO4F
_chemical_formula_sum 'Ba4 Be4 P4 O16 F4'
_cell_volume 412.91404441
_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 0.37547800 0.37498300 0.00060400 1.0
Ba Ba1 1 0.37547800 0.62501700 0.50060400 1.0
Ba Ba2 1 0.87547800 0.87498300 0.00060400 1.0
Ba Ba3 1 0.87547800 0.12501700 0.50060400 1.0
Be Be4 1 0.28418250 0.11679250 0.33646200 1.0
Be Be5 1 0.28418250 0.88320750 0.83646200 1.0
Be Be6 1 0.78418250 0.61679250 0.33646200 1.0
Be Be7 1 0.78418250 0.38320750 0.83646200 1.0
P P8 1 0.44752400 0.86471500 0.16550700 1.0
P P9 1 0.44752400 0.13528500 0.66550700 1.0
P P10 1 0.94752400 0.36471500 0.16550700 1.0
P P11 1 0.94752400 0.63528500 0.66550700 1.0
O O12 1 0.66306800 0.82292700 0.29698200 1.0
O O13 1 0.47819600 0.87587200 0.00501600 1.0
O O14 1 0.79109350 0.79192450 0.65897800 1.0
O O15 1 0.37151400 0.06460400 0.19867900 1.0
O O16 1 0.47819600 0.12412800 0.50501600 1.0
O O17 1 0.79109350 0.20807550 0.15897800 1.0
O O18 1 0.37151400 0.93539600 0.69867900 1.0
O O19 1 0.66306800 0.17707300 0.79698200 1.0
O O20 1 0.16306800 0.32292700 0.29698200 1.0
O O21 1 0.97819600 0.37587200 0.00501600 1.0
O O22 1 0.29109350 0.29192450 0.65897800 1.0
O O23 1 0.87151400 0.56460400 0.19867900 1.0
O O24 1 0.97819600 0.62412800 0.50501600 1.0
O O25 1 0.29109350 0.70807550 0.15897800 1.0
O O26 1 0.87151400 0.43539600 0.69867900 1.0
O O27 1 0.16306800 0.67707300 0.79698200 1.0
F F28 1 0.13029750 0.95665550 0.34820200 1.0
F F29 1 0.13029750 0.04334450 0.84820200 1.0
F F30 1 0.63029750 0.45665550 0.34820200 1.0
F F31 1 0.63029750 0.54334450 0.84820200 1.0
| [
[
4.6630847789142305,
1.1835964317418521,
7.513035095120434
],
[
0.818672842282023,
4.740784212119711,
2.9383496551204344
],
[
3.740244870783637,
2.8412546837334576,
4.201746442954116
],
[
2.5428613064377403,
3.9491791865503347,
-0.3729389970458835
],
... | [
[
4.7574387943327565,
0,
-1.3056462101159327
],
[
-0.3686761717219809,
4.743132062490644,
-1.305646210115933
],
[
0,
0,
9.14937088
]
] | [
56,
56,
4,
4,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.325302 | 6.0531 | 0 | 9 | 9 | [
"Ba",
"Be",
"F",
"O",
"P"
] |
mp-1228640 | mp-1228640 | B12S | # generated using pymatgen
data_B12S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22895605
_cell_length_b 5.22895605
_cell_length_c 5.22895583
_cell_angle_alpha 64.64423120
_cell_angle_beta 64.64423120
_cell_angle_gamma 64.64423757
_symmetry_Int_Tables_number 1
_chemical_formula_structural B12S
_chemical_formula_sum 'B12 S1'
_cell_volume 111.37946217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.82809100 0.50398800 0.50398800 1
B B1 1 0.50398800 0.50398800 0.82809100 1
B B2 1 0.50398800 0.82809100 0.50398800 1
B B3 1 0.16621200 0.49470400 0.49470400 1
B B4 1 0.49470400 0.49470400 0.16621200 1
B B5 1 0.49470400 0.16621200 0.49470400 1
B B6 1 0.82094000 0.30059100 0.30059100 1
B B7 1 0.30059100 0.30059100 0.82094000 1
B B8 1 0.30059100 0.82094000 0.30059100 1
B B9 1 0.20094900 0.68619900 0.68619900 1
B B10 1 0.68619900 0.68619900 0.20094900 1
B B11 1 0.68619900 0.20094900 0.68619900 1
S S12 1 0.91364500 0.91364500 0.91364500 1
| # generated using pymatgen
data_B12S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59162170
_cell_length_b 5.59162170
_cell_length_c 12.34014300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B12S
_chemical_formula_sum 'B36 S3'
_cell_volume 334.13839861
_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
B B0 1 0.54940200 0.77470100 0.27868900 1.0
B B1 1 0.22529900 0.45059800 0.27868900 1.0
B B2 1 0.22529900 0.77470100 0.27868900 1.0
B B3 1 0.11433867 0.55716933 0.05187333 1.0
B B4 1 0.44283067 0.88566133 0.05187333 1.0
B B5 1 0.44283067 0.55716933 0.05187333 1.0
B B6 1 0.68023267 0.84011633 0.14070733 1.0
B B7 1 0.15988367 0.31976733 0.14070733 1.0
B B8 1 0.15988367 0.84011633 0.14070733 1.0
B B9 1 0.00983333 0.50491667 0.19111567 1.0
B B10 1 0.49508333 0.99016667 0.19111567 1.0
B B11 1 0.49508333 0.50491667 0.19111567 1.0
B B12 1 0.21606867 0.10803433 0.61202233 1.0
B B13 1 0.89196567 0.78393133 0.61202233 1.0
B B14 1 0.89196567 0.10803433 0.61202233 1.0
B B15 1 0.78100533 0.89050267 0.38520667 1.0
B B16 1 0.10949733 0.21899467 0.38520667 1.0
B B17 1 0.10949733 0.89050267 0.38520667 1.0
B B18 1 0.34689933 0.17344967 0.47404067 1.0
B B19 1 0.82655033 0.65310067 0.47404067 1.0
B B20 1 0.82655033 0.17344967 0.47404067 1.0
B B21 1 0.67650000 0.83825000 0.52444900 1.0
B B22 1 0.16175000 0.32350000 0.52444900 1.0
B B23 1 0.16175000 0.83825000 0.52444900 1.0
B B24 1 0.88273533 0.44136767 0.94535567 1.0
B B25 1 0.55863233 0.11726467 0.94535567 1.0
B B26 1 0.55863233 0.44136767 0.94535567 1.0
B B27 1 0.44767200 0.22383600 0.71854000 1.0
B B28 1 0.77616400 0.55232800 0.71854000 1.0
B B29 1 0.77616400 0.22383600 0.71854000 1.0
B B30 1 0.01356600 0.50678300 0.80737400 1.0
B B31 1 0.49321700 0.98643400 0.80737400 1.0
B B32 1 0.49321700 0.50678300 0.80737400 1.0
B B33 1 0.34316667 0.17158333 0.85778233 1.0
B B34 1 0.82841667 0.65683333 0.85778233 1.0
B B35 1 0.82841667 0.17158333 0.85778233 1.0
S S36 1 0.33333333 0.66666667 0.58031167 1.0
S S37 1 0.00000000 0.00000000 0.91364500 1.0
S S38 1 0.66666667 0.33333333 0.24697833 1.0
| [
[
2.5873309935589304,
0.7749358445304898,
4.089257483717922
],
[
3.0465186966671105,
2.2359357457565183,
3.120280267293166
],
[
1.51505728413716,
2.235935745756519,
4.089257483717921
],
[
3.5689472868344234,
3.758571150663363,
5.640695356819829
],
[
... | [
[
4.725230598081322,
0,
2.2392358446103073
],
[
1.4167955961783136,
4.5078259109790055,
2.2392358446103073
],
[
0,
0,
5.22895583
]
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
16
] | [
1,
1,
1
] | -0.018738 | 1.7964 | 0.07554 | 160 | 160 | [
"B",
"S"
] |
mp-3955 | mp-3955 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05495883
_cell_length_b 5.05495883
_cell_length_c 11.16436600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001085
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPO4
_chemical_formula_sum 'Al3 P3 O12'
_cell_volume 247.05855396
_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
Al Al0 1 0.47298600 0.00000000 0.66666700 1
Al Al1 1 0.00000000 0.47298600 0.33333300 1
Al Al2 1 0.52701400 0.52701400 0.00000000 1
P P3 1 0.47350300 0.00000000 0.16666700 1
P P4 1 0.00000000 0.47350300 0.83333300 1
P P5 1 0.52649700 0.52649700 0.50000000 1
O O6 1 0.17095500 0.75351500 0.22186700 1
O O7 1 0.24648500 0.41744000 0.88853300 1
O O8 1 0.58256000 0.82904500 0.55520000 1
O O9 1 0.41744000 0.24648500 0.11146700 1
O O10 1 0.82904500 0.58256000 0.44480000 1
O O11 1 0.75351500 0.17095500 0.77813300 1
O O12 1 0.71988100 0.13753200 0.26486500 1
O O13 1 0.86246800 0.58235000 0.93153200 1
O O14 1 0.41765000 0.28011900 0.59819900 1
O O15 1 0.58235000 0.86246800 0.06846800 1
O O16 1 0.28011900 0.41765000 0.40180100 1
O O17 1 0.13753200 0.71988100 0.73513500 1
| # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05495883
_cell_length_b 5.05495883
_cell_length_c 11.16436600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPO4
_chemical_formula_sum 'Al3 P3 O12'
_cell_volume 247.05858109
_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
Al Al0 1 0.47298600 0.00000000 0.66666667 1.0
Al Al1 1 0.00000000 0.47298600 0.33333333 1.0
Al Al2 1 0.52701400 0.52701400 0.00000000 1.0
P P3 1 0.47350300 0.00000000 0.16666667 1.0
P P4 1 0.00000000 0.47350300 0.83333333 1.0
P P5 1 0.52649700 0.52649700 0.50000000 1.0
O O6 1 0.17095500 0.75351500 0.22186700 1.0
O O7 1 0.24648500 0.41744000 0.88853367 1.0
O O8 1 0.58256000 0.82904500 0.55520033 1.0
O O9 1 0.41744000 0.24648500 0.11146633 1.0
O O10 1 0.82904500 0.58256000 0.44479967 1.0
O O11 1 0.75351500 0.17095500 0.77813300 1.0
O O12 1 0.71988100 0.13753200 0.26486500 1.0
O O13 1 0.86246800 0.58234900 0.93153167 1.0
O O14 1 0.41765100 0.28011900 0.59819833 1.0
O O15 1 0.58234900 0.86246800 0.06846833 1.0
O O16 1 0.28011900 0.41765100 0.40180167 1.0
O O17 1 0.13753200 0.71988100 0.73513500 1.0
| [
[
1.3320168179690834,
2.307121309742077,
3.7214553333333344
],
[
3.8594958184682806,
2.0706016914345096,
7.442910666666669
],
[
-0.13655463543897212,
4.3777230011765855,
9.868207071282083e-16
],
[
1.3307101113258253,
2.304858026950469,
9.303634611878
],
... | [
[
5.054958000998395,
0,
1.4319530590316641e-15
],
[
-2.5274790004991994,
4.377723001176586,
3.095269575490575e-16
],
[
0,
0,
11.164366
]
] | [
13,
13,
13,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.111593 | 5.6177 | 0.009207 | 154 | 154 | [
"Al",
"P",
"O"
] |
mp-1222462 | mp-1222462 | Li4CoTeO6 | # generated using pymatgen
data_Li4CoTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22586251
_cell_length_b 5.22586251
_cell_length_c 5.22752736
_cell_angle_alpha 79.78013298
_cell_angle_beta 79.78013298
_cell_angle_gamma 119.52648772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CoTeO6
_chemical_formula_sum 'Li4 Co1 Te1 O6'
_cell_volume 116.25537740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82874800 0.17125200 0.50000000 1
Li Li1 1 0.16979300 0.83020700 0.50000000 1
Li Li2 1 0.50160300 0.49839700 0.50000000 1
Li Li3 1 0.66606100 0.33393900 0.00000000 1
Co Co4 1 0.33433800 0.66566200 0.00000000 1
Te Te5 1 0.00022600 0.99977400 0.00000000 1
O O6 1 0.08355700 0.38851000 0.76618600 1
O O7 1 0.38031000 0.06905600 0.76424300 1
O O8 1 0.93094400 0.61969000 0.23575700 1
O O9 1 0.61149000 0.91644300 0.23381400 1
O O10 1 0.22529700 0.23236600 0.22412500 1
O O11 1 0.76763400 0.77470300 0.77587500 1
| # generated using pymatgen
data_Li4CoTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26321999
_cell_length_b 9.02978799
_cell_length_c 5.22752736
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.63009717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CoTeO6
_chemical_formula_sum 'Li8 Co2 Te2 O12'
_cell_volume 232.51075457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67125200 0.50000000 1.0
Li Li1 1 0.50000000 0.33020700 0.50000000 1.0
Li Li2 1 0.50000000 0.99839700 0.50000000 1.0
Li Li3 1 0.50000000 0.83393900 0.00000000 1.0
Li Li4 1 0.00000000 0.17125200 0.50000000 1.0
Li Li5 1 0.00000000 0.83020700 0.50000000 1.0
Li Li6 1 0.00000000 0.49839700 0.50000000 1.0
Li Li7 1 0.00000000 0.33393900 0.00000000 1.0
Co Co8 1 0.50000000 0.16566200 0.00000000 1.0
Co Co9 1 0.00000000 0.66566200 0.00000000 1.0
Te Te10 1 0.50000000 0.49977400 0.00000000 1.0
Te Te11 1 0.00000000 0.99977400 0.00000000 1.0
O O12 1 0.76396650 0.15247650 0.76618600 1.0
O O13 1 0.77531700 0.84437300 0.76424300 1.0
O O14 1 0.22468300 0.84437300 0.23575700 1.0
O O15 1 0.23603350 0.15247650 0.23381400 1.0
O O16 1 0.77116850 0.00353450 0.22412500 1.0
O O17 1 0.22883150 0.00353450 0.77587500 1.0
O O18 1 0.26396650 0.65247650 0.76618600 1.0
O O19 1 0.27531700 0.34437300 0.76424300 1.0
O O20 1 0.72468300 0.34437300 0.23575700 1.0
O O21 1 0.73603350 0.65247650 0.23381400 1.0
O O22 1 0.27116850 0.50353450 0.22412500 1.0
O O23 1 0.72883150 0.50353450 0.77587500 1.0
| [
[
-1.4265957710836463,
3.583661235117607,
1.686559827115319
],
[
3.7969883096291936,
0.7342166642867599,
1.686559827115319
],
[
1.1667063725905078,
2.1690251156186164,
1.6865598271153188
],
[
-0.1369641219741777,
2.880172242857501,
4.300323507115319
],
... | [
[
5.142949736155246,
0,
-0.9272038528846809
],
[
-2.7841227964347475,
4.324186888074067,
-0.9272038528846809
],
[
0,
0,
5.22752736
]
] | [
3,
3,
3,
3,
27,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.988848 | 2.2623 | 0 | 5 | 5 | [
"Co",
"Li",
"O",
"Te"
] |
mp-1224607 | mp-1224607 | Hf10CuSn7 | # generated using pymatgen
data_Hf10CuSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85414301
_cell_length_b 8.67370265
_cell_length_c 8.67365948
_cell_angle_alpha 120.00016825
_cell_angle_beta 89.99606001
_cell_angle_gamma 90.00787888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf10CuSn7
_chemical_formula_sum 'Hf10 Cu1 Sn7'
_cell_volume 381.41706223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.33334500 0.66668600 1
Hf Hf1 1 0.50000100 0.66665900 0.33331400 1
Hf Hf2 1 0.00000000 0.66666000 0.33332700 1
Hf Hf3 1 0.00000000 0.33333300 0.66667300 1
Hf Hf4 1 0.73882700 0.27348900 0.00000000 1
Hf Hf5 1 0.73885900 0.72651600 0.72648200 1
Hf Hf6 1 0.73885900 0.00003400 0.27351800 1
Hf Hf7 1 0.26116400 0.72651300 0.00000000 1
Hf Hf8 1 0.26114500 0.27348100 0.27351600 1
Hf Hf9 1 0.26114500 0.99996500 0.72648400 1
Cu Cu10 1 0.49999800 0.00000100 0.00000000 1
Sn Sn11 1 0.75260100 0.61504700 0.00000000 1
Sn Sn12 1 0.75259300 0.38497800 0.38498700 1
Sn Sn13 1 0.75259300 0.99999100 0.61501300 1
Sn Sn14 1 0.24739600 0.38495400 0.00000000 1
Sn Sn15 1 0.24741100 0.61502100 0.61501100 1
Sn Sn16 1 0.24741100 0.00001000 0.38498900 1
Sn Sn17 1 0.99999600 0.00000300 0.00000000 1
| # generated using pymatgen
data_Hf10CuSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67365924
_cell_length_b 8.67365924
_cell_length_c 5.85414301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf10CuSn7
_chemical_formula_sum 'Hf10 Cu1 Sn7'
_cell_volume 381.41579322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Hf Hf1 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf2 1 0.33333333 0.66666667 0.00000000 1.0
Hf Hf3 1 0.66666667 0.33333333 0.00000000 1.0
Hf Hf4 1 0.27348800 0.27348800 0.73882700 1.0
Hf Hf5 1 0.00000000 0.72651200 0.73882700 1.0
Hf Hf6 1 0.72651200 0.00000000 0.73882700 1.0
Hf Hf7 1 0.72651200 0.72651200 0.26117300 1.0
Hf Hf8 1 0.00000000 0.27348800 0.26117300 1.0
Hf Hf9 1 0.27348800 0.00000000 0.26117300 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.61504600 0.61504600 0.75260100 1.0
Sn Sn12 1 0.00000000 0.38495400 0.75260100 1.0
Sn Sn13 1 0.38495400 0.00000000 0.75260100 1.0
Sn Sn14 1 0.38495400 0.38495400 0.24739900 1.0
Sn Sn15 1 0.00000000 0.61504600 0.24739900 1.0
Sn Sn16 1 0.61504600 0.00000000 0.24739900 1.0
Sn Sn17 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.927662039548558,
5.007756307213978,
-0.0002300078960302016
],
[
2.9273638417443073,
2.5038781536069887,
4.336613885666305
],
[
5.854441193970356,
2.503878153606989,
4.336412657038552
],
[
5.854739391774607,
5.007756307213978,
-0.00043123652378349313
... | [
[
5.854142996166106,
0,
-0.00040245645059371304
],
[
0.0008945934127519711,
7.511634460820966,
-4.336872673635525
],
[
0,
0,
8.67365900705148
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
29,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.397553 | 0 | 0 | 162 | 162 | [
"Cu",
"Hf",
"Sn"
] |
mp-1103844 | mp-1103844 | Ho(MnAl2)4 | # generated using pymatgen
data_Ho(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14721900
_cell_length_b 6.70517509
_cell_length_c 6.70517509
_cell_angle_alpha 81.52828250
_cell_angle_beta 67.42922124
_cell_angle_gamma 67.42922124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnAl2)4
_chemical_formula_sum 'Ho1 Mn4 Al8'
_cell_volume 197.32329599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Al Al5 1 0.00000000 0.66266200 0.33733800 1
Al Al6 1 0.00000000 0.33733800 0.66266200 1
Al Al7 1 0.66266200 0.33733800 0.33733800 1
Al Al8 1 0.33733800 0.66266200 0.66266200 1
Al Al9 1 0.50000000 0.22467200 0.77532800 1
Al Al10 1 0.50000000 0.77532800 0.22467200 1
Al Al11 1 0.72467200 0.77532800 0.77532800 1
Al Al12 1 0.27532800 0.22467200 0.22467200 1
| # generated using pymatgen
data_Ho(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75624401
_cell_length_b 8.75624401
_cell_length_c 5.14721900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnAl2)4
_chemical_formula_sum 'Ho2 Mn8 Al16'
_cell_volume 394.64659255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.25000000 1.0
Al Al10 1 0.66266200 0.00000000 0.00000000 1.0
Al Al11 1 0.33733800 0.00000000 0.00000000 1.0
Al Al12 1 0.50000000 0.83733800 0.50000000 1.0
Al Al13 1 0.50000000 0.16266200 0.50000000 1.0
Al Al14 1 0.22467200 0.00000000 0.50000000 1.0
Al Al15 1 0.77532800 0.00000000 0.50000000 1.0
Al Al16 1 0.50000000 0.27532800 0.00000000 1.0
Al Al17 1 0.50000000 0.72467200 0.00000000 1.0
Al Al18 1 0.16266200 0.50000000 0.50000000 1.0
Al Al19 1 0.83733800 0.50000000 0.50000000 1.0
Al Al20 1 0.00000000 0.33733800 0.00000000 1.0
Al Al21 1 0.00000000 0.66266200 0.00000000 1.0
Al Al22 1 0.72467200 0.50000000 0.00000000 1.0
Al Al23 1 0.27532800 0.50000000 0.00000000 1.0
Al Al24 1 0.00000000 0.77532800 0.50000000 1.0
Al Al25 1 0.00000000 0.22467200 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.56473046556889,
3.095799757265183,
8.186895604944919
],
[
1.1882436428408716,
3.095799757265183,
7.199081735893499
],
[
2.3764868227280185,
0,
4.340401221608017
],
[
0,
0,
3.3525873525565975
],
[
3.951294489822496,
... | [
[
4.752973645456037,
0,
1.9756277381028402
],
[
2.376487285681743,
6.191599514530366,
0.9878140615606071
],
[
0,
0,
6.705174705113195
]
] | [
67,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.342494 | 0 | 0 | 139 | 139 | [
"Al",
"Ho",
"Mn"
] |
mp-16363 | mp-16363 | CoAsS | # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58405200
_cell_length_b 5.58405200
_cell_length_c 5.58405200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co4 As4 S4'
_cell_volume 174.11988099
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50798300 0.49201700 0.99201700 1
Co Co1 1 0.49201700 0.99201700 0.50798300 1
Co Co2 1 0.00798300 0.00798300 0.00798300 1
Co Co3 1 0.99201700 0.50798300 0.49201700 1
As As4 1 0.62141100 0.87858900 0.12141100 1
As As5 1 0.12141100 0.62141100 0.87858900 1
As As6 1 0.37858900 0.37858900 0.37858900 1
As As7 1 0.87858900 0.12141100 0.62141100 1
S S8 1 0.38094300 0.11905700 0.88094300 1
S S9 1 0.88094300 0.38094300 0.11905700 1
S S10 1 0.11905700 0.88094300 0.38094300 1
S S11 1 0.61905700 0.61905700 0.61905700 1
| # generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58405200
_cell_length_b 5.58405200
_cell_length_c 5.58405200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co4 As4 S4'
_cell_volume 174.11988099
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50798300 0.49201700 0.99201700 1.0
Co Co1 1 0.49201700 0.99201700 0.50798300 1.0
Co Co2 1 0.00798300 0.00798300 0.00798300 1.0
Co Co3 1 0.99201700 0.50798300 0.49201700 1.0
As As4 1 0.62141100 0.87858900 0.12141100 1.0
As As5 1 0.12141100 0.62141100 0.87858900 1.0
As As6 1 0.37858900 0.37858900 0.37858900 1.0
As As7 1 0.87858900 0.12141100 0.62141100 1.0
S S8 1 0.38094300 0.11905700 0.88094300 1.0
S S9 1 0.88094300 0.38094300 0.11905700 1.0
S S10 1 0.11905700 0.88094300 0.38094300 1.0
S S11 1 0.61905700 0.61905700 0.61905700 1.0
| [
[
2.8366034871159997,
2.7474485128839996,
5.539474512884
],
[
2.747448512883999,
5.539474512884,
2.836603487116
],
[
0.044577487116,
0.044577487116,
0.04457748711600001
],
[
5.539474512884,
2.8366034871159997,
2.7474485128840005
],
[
3.469991337371... | [
[
5.584052,
0,
3.4192457040361877e-16
],
[
-3.4192457040361877e-16,
5.584052,
3.4192457040361877e-16
],
[
0,
0,
5.584052
]
] | [
27,
27,
27,
27,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.612843 | 0.884 | 0.004022 | 198 | 198 | [
"Co",
"As",
"S"
] |
mp-1185887 | mp-1185887 | MgHg5 | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07535409
_cell_length_b 6.07535409
_cell_length_c 4.85672900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 155.24502371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.00000000 0.68976200 0.50000000 1
Hg Hg2 1 0.68976200 0.00000000 0.50000000 1
Hg Hg3 1 0.31023800 0.31023800 0.50000000 1
Hg Hg4 1 0.66666700 0.33333300 0.00000000 1
Hg Hg5 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07535409
_cell_length_b 6.07535409
_cell_length_c 4.85672900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 155.24502539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.00000000 0.68976200 0.50000000 1.0
Hg Hg2 1 0.68976200 0.00000000 0.50000000 1.0
Hg Hg3 1 0.31023800 0.31023800 0.50000000 1.0
Hg Hg4 1 0.66666667 0.33333333 0.00000000 1.0
Hg Hg5 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.4283645,
1.379474165974992e-16,
4.19054838782658
],
[
2.4283645000000003,
1.632289603983278,
0.9424028775813209
],
[
2.428364500000001,
3.6291213256361687,
3.98007995499302
],
[
4.8567290000000005,
1.7538036432064832,
3.037... | [
[
4.856729,
0,
2.9738888120880627e-16
],
[
2.014367319733316e-15,
5.261410929619447,
-3.037676959599081
],
[
0,
0,
6.075354090000001
]
] | [
12,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.026097 | 0 | 0.045665 | 189 | 189 | [
"Hg",
"Mg"
] |
mp-1226291 | mp-1226291 | CrAgSnS4 | # generated using pymatgen
data_CrAgSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45660172
_cell_length_b 7.45660172
_cell_length_c 7.45660172
_cell_angle_alpha 120.88375523
_cell_angle_beta 118.93580622
_cell_angle_gamma 90.16459110
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgSnS4
_chemical_formula_sum 'Cr2 Ag2 Sn2 S8'
_cell_volume 293.45490478
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.88481900 0.63481900 0.25000000 1
Ag Ag3 1 0.11518100 0.36518100 0.75000000 1
Sn Sn4 1 0.50000000 0.00000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.73000000 0.74001200 0.51001200 1
S S7 1 0.73000000 0.21998800 0.98998800 1
S S8 1 0.71845800 0.75503900 0.96342000 1
S S9 1 0.29161900 0.75503900 0.53658000 1
S S10 1 0.27000000 0.25998800 0.48998800 1
S S11 1 0.27000000 0.78001200 0.01001200 1
S S12 1 0.28154200 0.24496100 0.03658000 1
S S13 1 0.70838100 0.24496100 0.46342000 1
| # generated using pymatgen
data_CrAgSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35677600
_cell_length_b 7.57622000
_cell_length_c 10.53007000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAgSnS4
_chemical_formula_sum 'Cr4 Ag4 Sn4 S16'
_cell_volume 586.90980971
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr1 1 0.25000000 0.25000000 0.25000000 1.0
Cr Cr2 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr3 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag4 1 0.00000000 0.25000000 0.63481900 1.0
Ag Ag5 1 0.00000000 0.75000000 0.36518100 1.0
Ag Ag6 1 0.50000000 0.75000000 0.13481900 1.0
Ag Ag7 1 0.50000000 0.25000000 0.86518100 1.0
Sn Sn8 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.50000000 1.0
S S12 1 0.26001200 0.25000000 0.48000000 1.0
S S13 1 0.73998800 0.25000000 0.48000000 1.0
S S14 1 0.00000000 0.96341950 0.75503850 1.0
S S15 1 0.50000000 0.03658050 0.25503850 1.0
S S16 1 0.73998800 0.75000000 0.52000000 1.0
S S17 1 0.26001200 0.75000000 0.52000000 1.0
S S18 1 0.00000000 0.03658050 0.24496150 1.0
S S19 1 0.50000000 0.96341950 0.74496150 1.0
S S20 1 0.76001200 0.75000000 0.98000000 1.0
S S21 1 0.23998800 0.75000000 0.98000000 1.0
S S22 1 0.50000000 0.46341950 0.25503850 1.0
S S23 1 0.00000000 0.53658050 0.75503850 1.0
S S24 1 0.23998800 0.25000000 0.02000000 1.0
S S25 1 0.76001200 0.25000000 0.02000000 1.0
S S26 1 0.50000000 0.53658050 0.74496150 1.0
S S27 1 0.00000000 0.46341950 0.24496150 1.0
| [
[
5.382414743409526,
6.149866231894325,
9.150595661308474
],
[
8.582081587482737,
6.149866231894326,
10.965167337348445
],
[
5.4052036480370385,
3.783280858402982,
5.382110716253621
],
[
3.1768779394457,
2.3665853734913433,
9.31135748111442
],
[
7.... | [
[
6.399333688146423,
0,
3.629143352079943
],
[
2.1827478993363147,
6.149866231894326,
3.6077231252489086
],
[
0,
0,
7.456601720039188
]
] | [
24,
24,
47,
47,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.760792 | 0 | 0 | 74 | 74 | [
"Ag",
"Cr",
"S",
"Sn"
] |
mp-1189509 | mp-1189509 | Yb3Ni | # generated using pymatgen
data_Yb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36694300
_cell_length_b 7.22421800
_cell_length_c 9.61211500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ni
_chemical_formula_sum 'Yb12 Ni4'
_cell_volume 442.12061234
_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 0.33072800 0.67207800 0.07005600 1
Yb Yb1 1 0.16927200 0.17207800 0.42994400 1
Yb Yb2 1 0.66927200 0.32792200 0.57005600 1
Yb Yb3 1 0.83072800 0.82792200 0.92994400 1
Yb Yb4 1 0.66927200 0.32792200 0.92994400 1
Yb Yb5 1 0.83072800 0.82792200 0.57005600 1
Yb Yb6 1 0.33072800 0.67207800 0.42994400 1
Yb Yb7 1 0.16927200 0.17207800 0.07005600 1
Yb Yb8 1 0.85568800 0.54628600 0.25000000 1
Yb Yb9 1 0.64431200 0.04628600 0.25000000 1
Yb Yb10 1 0.14431200 0.45371400 0.75000000 1
Yb Yb11 1 0.35568800 0.95371400 0.75000000 1
Ni Ni12 1 0.05235200 0.88696900 0.25000000 1
Ni Ni13 1 0.44764800 0.38696900 0.25000000 1
Ni Ni14 1 0.94764800 0.11303100 0.75000000 1
Ni Ni15 1 0.55235200 0.61303100 0.75000000 1
| # generated using pymatgen
data_Yb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36694300
_cell_length_b 7.22421800
_cell_length_c 9.61211500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ni
_chemical_formula_sum 'Yb12 Ni4'
_cell_volume 442.12061234
_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 0.33072800 0.67207800 0.07005600 1.0
Yb Yb1 1 0.16927200 0.17207800 0.42994400 1.0
Yb Yb2 1 0.66927200 0.32792200 0.57005600 1.0
Yb Yb3 1 0.83072800 0.82792200 0.92994400 1.0
Yb Yb4 1 0.66927200 0.32792200 0.92994400 1.0
Yb Yb5 1 0.83072800 0.82792200 0.57005600 1.0
Yb Yb6 1 0.33072800 0.67207800 0.42994400 1.0
Yb Yb7 1 0.16927200 0.17207800 0.07005600 1.0
Yb Yb8 1 0.85568800 0.54628600 0.25000000 1.0
Yb Yb9 1 0.64431200 0.04628600 0.25000000 1.0
Yb Yb10 1 0.14431200 0.45371400 0.75000000 1.0
Yb Yb11 1 0.35568800 0.95371400 0.75000000 1.0
Ni Ni12 1 0.05235200 0.88696900 0.25000000 1.0
Ni Ni13 1 0.44764800 0.38696900 0.25000000 1.0
Ni Ni14 1 0.94764800 0.11303100 0.75000000 1.0
Ni Ni15 1 0.55235200 0.61303100 0.75000000 1.0
| [
[
2.105726324504,
4.855237985003999,
0.6733863284400003
],
[
1.0777451754960001,
1.243128985004,
4.13267117156
],
[
4.261216675496,
2.3689800149959996,
5.47944382844
],
[
5.289197824504,
5.981089014996,
8.93872867156
],
[
4.261216675496,
2.3689... | [
[
6.366943,
0,
3.8986281826518233e-16
],
[
-4.423557725021347e-16,
7.224218,
4.423557725021347e-16
],
[
0,
0,
9.612115
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.196487 | 0 | 0 | 62 | 62 | [
"Ni",
"Yb"
] |
mp-556472 | mp-556472 | LiYF4 | # generated using pymatgen
data_LiYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56481174
_cell_length_b 6.56481174
_cell_length_c 5.22970222
_cell_angle_alpha 66.88442684
_cell_angle_beta 66.88442684
_cell_angle_gamma 111.69175080
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYF4
_chemical_formula_sum 'Li2 Y2 F8'
_cell_volume 149.70670362
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62043300 0.37956700 0.75000000 1
Li Li1 1 0.37956700 0.62043300 0.25000000 1
Y Y2 1 0.87421400 0.12578600 0.25000000 1
Y Y3 1 0.12578600 0.87421400 0.75000000 1
F F4 1 0.82410500 0.73898000 0.29762000 1
F F5 1 0.45762400 0.87024700 0.36714800 1
F F6 1 0.73898000 0.82410500 0.79762000 1
F F7 1 0.12975300 0.54237600 0.13285200 1
F F8 1 0.17589500 0.26102000 0.70238000 1
F F9 1 0.26102000 0.17589500 0.20238000 1
F F10 1 0.87024700 0.45762400 0.86714800 1
F F11 1 0.54237600 0.12975300 0.63285200 1
| # generated using pymatgen
data_LiYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37124600
_cell_length_b 10.86516200
_cell_length_c 5.22970222
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.36878910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYF4
_chemical_formula_sum 'Li4 Y4 F16'
_cell_volume 299.41340688
_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 0.37956700 0.25000000 1.0
Li Li1 1 0.50000000 0.12043300 0.75000000 1.0
Li Li2 1 0.50000000 0.87956700 0.25000000 1.0
Li Li3 1 0.00000000 0.62043300 0.75000000 1.0
Y Y4 1 0.00000000 0.12578600 0.75000000 1.0
Y Y5 1 0.50000000 0.37421400 0.25000000 1.0
Y Y6 1 0.50000000 0.62578600 0.75000000 1.0
Y Y7 1 0.00000000 0.87421400 0.25000000 1.0
F F8 1 0.28154250 0.45743750 0.70238000 1.0
F F9 1 0.66393550 0.20631150 0.63285200 1.0
F F10 1 0.78154250 0.04256250 0.20238000 1.0
F F11 1 0.33606450 0.20631150 0.86714800 1.0
F F12 1 0.21845750 0.04256250 0.29762000 1.0
F F13 1 0.71845750 0.45743750 0.79762000 1.0
F F14 1 0.16393550 0.29368850 0.13285200 1.0
F F15 1 0.83606450 0.29368850 0.36714800 1.0
F F16 1 0.78154250 0.95743750 0.70238000 1.0
F F17 1 0.16393550 0.70631150 0.63285200 1.0
F F18 1 0.28154250 0.54256250 0.20238000 1.0
F F19 1 0.83606450 0.70631150 0.86714800 1.0
F F20 1 0.71845750 0.54256250 0.29762000 1.0
F F21 1 0.21845750 0.95743750 0.79762000 1.0
F F22 1 0.66393550 0.79368850 0.13285200 1.0
F F23 1 0.33606450 0.79368850 0.36714800 1.0
| [
[
2.6592301733427295,
1.7996053290323448,
2.899503888057648
],
[
1.1787523379396216,
2.9416006478632895,
-0.4730642515981459
],
[
4.090140464612625,
0.5963773350097935,
-0.4088617238135308
],
[
-0.25215795333027347,
4.14482864188584,
2.835301360273033
],... | [
[
4.809834661931284,
0,
-2.0531136926038207
],
[
-0.9718521506489336,
4.7412059768956345,
-2.0852584109366763
],
[
0,
0,
6.564811739999999
]
] | [
3,
3,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.039794 | 7.8233 | 0.000341 | 15 | 15 | [
"F",
"Li",
"Y"
] |
mp-8124 | mp-8124 | YbCuSi | # generated using pymatgen
data_YbCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08271173
_cell_length_b 4.08271173
_cell_length_c 8.06708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999567
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCuSi
_chemical_formula_sum 'Yb2 Cu2 Si2'
_cell_volume 116.45132871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Si Si4 1 0.66666700 0.33333300 0.25000000 1
Si Si5 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_YbCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08271173
_cell_length_b 4.08271173
_cell_length_c 8.06708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCuSi
_chemical_formula_sum 'Yb2 Cu2 Si2'
_cell_volume 116.45132346
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Si Si4 1 0.66666667 0.33333333 0.25000000 1.0
Si Si5 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
0,
0,
4.03354
],
[
0,
0,
0
],
[
2.0413559986025076,
1.1785773324577549,
6.050310000000001
],
[
-9.652542467987938e-16,
2.35715466491551,
2.0167700000000006
],
[
-9.652542467987938e-16,
2.35715466491551,
6.050310000000001
],
[
2.04... | [
[
4.082711997205016,
0,
1.1565381814029544e-15
],
[
-2.0413559986025103,
3.535731997373265,
2.4999399259929266e-16
],
[
0,
0,
8.06708
]
] | [
70,
70,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.417557 | 0 | 0.010368 | 194 | 194 | [
"Cu",
"Si",
"Yb"
] |
mp-1225322 | mp-1225322 | Dy4Te7 | # generated using pymatgen
data_Dy4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36363900
_cell_length_b 4.36363900
_cell_length_c 17.57540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Te7
_chemical_formula_sum 'Dy4 Te7'
_cell_volume 334.65931770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.36203500 1
Dy Dy1 1 0.50000000 0.00000000 0.87194700 1
Dy Dy2 1 0.00000000 0.50000000 0.12805300 1
Dy Dy3 1 0.00000000 0.50000000 0.63796500 1
Te Te4 1 0.50000000 0.00000000 0.18007400 1
Te Te5 1 0.50000000 0.00000000 0.68997800 1
Te Te6 1 0.00000000 0.50000000 0.31002200 1
Te Te7 1 0.00000000 0.50000000 0.81992600 1
Te Te8 1 0.50000000 0.50000000 0.50000000 1
Te Te9 1 0.00000000 0.00000000 0.00000000 1
Te Te10 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Dy4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36363900
_cell_length_b 4.36363900
_cell_length_c 17.57540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Te7
_chemical_formula_sum 'Dy4 Te7'
_cell_volume 334.65931770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.36203500 1.0
Dy Dy1 1 0.50000000 0.00000000 0.87194700 1.0
Dy Dy2 1 0.00000000 0.50000000 0.12805300 1.0
Dy Dy3 1 0.00000000 0.50000000 0.63796500 1.0
Te Te4 1 0.50000000 0.00000000 0.18007400 1.0
Te Te5 1 0.50000000 0.00000000 0.68997800 1.0
Te Te6 1 0.00000000 0.50000000 0.31002200 1.0
Te Te7 1 0.00000000 0.50000000 0.81992600 1.0
Te Te8 1 0.50000000 0.50000000 0.50000000 1.0
Te Te9 1 0.00000000 0.00000000 0.00000000 1.0
Te Te10 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.1818195,
0,
6.362911025105
],
[
2.1818195,
0,
15.324819919641001
],
[
-1.3359791334961394e-16,
2.1818195,
2.250583080359
],
[
-1.3359791334961394e-16,
2.1818195,
11.212491974895
],
[
2.1818195,
0,
3.164873119822001
],
[
2.181819... | [
[
4.363639,
0,
2.671958266992279e-16
],
[
-2.671958266992279e-16,
4.363639,
2.671958266992279e-16
],
[
0,
0,
17.575403
]
] | [
66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.504376 | 0 | 0.055364 | 115 | 115 | [
"Dy",
"Te"
] |
mp-754576 | mp-754576 | Li4MgCo3O8 | # generated using pymatgen
data_Li4MgCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77303683
_cell_length_b 5.77303683
_cell_length_c 5.77303643
_cell_angle_alpha 59.29252703
_cell_angle_beta 59.29252703
_cell_angle_gamma 59.29253252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MgCo3O8
_chemical_formula_sum 'Li4 Mg1 Co3 O8'
_cell_volume 133.85806678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
Co Co6 1 0.50000000 0.50000000 0.00000000 1
Co Co7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.26108100 0.26108100 0.26108100 1
O O9 1 0.27541900 0.75150500 0.75150500 1
O O10 1 0.75150500 0.27541900 0.75150500 1
O O11 1 0.75150500 0.75150500 0.27541900 1
O O12 1 0.24849500 0.24849500 0.72458100 1
O O13 1 0.24849500 0.72458100 0.24849500 1
O O14 1 0.72458100 0.24849500 0.24849500 1
O O15 1 0.73891900 0.73891900 0.73891900 1
| # generated using pymatgen
data_Li4MgCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71119366
_cell_length_b 5.71119366
_cell_length_c 14.21613095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MgCo3O8
_chemical_formula_sum 'Li12 Mg3 Co9 O24'
_cell_volume 401.57421615
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 0.33333333 0.16666667 0.16666667 1.0
Li Li2 1 0.83333333 0.16666667 0.16666667 1.0
Li Li3 1 0.83333333 0.66666667 0.16666667 1.0
Li Li4 1 1.00000000 1.00000000 0.50000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.50000000 0.00000000 0.50000000 1.0
Li Li8 1 0.66666667 0.33333333 0.83333333 1.0
Li Li9 1 0.66666667 0.83333333 0.83333333 1.0
Li Li10 1 0.16666667 0.83333333 0.83333333 1.0
Li Li11 1 0.16666667 0.33333333 0.83333333 1.0
Mg Mg12 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg13 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg14 1 0.33333333 0.66666667 0.66666667 1.0
Co Co15 1 0.50000000 0.50000000 0.00000000 1.0
Co Co16 1 0.50000000 0.00000000 0.00000000 1.0
Co Co17 1 0.00000000 0.50000000 0.00000000 1.0
Co Co18 1 0.16666667 0.83333333 0.33333333 1.0
Co Co19 1 0.16666667 0.33333333 0.33333333 1.0
Co Co20 1 0.66666667 0.83333333 0.33333333 1.0
Co Co21 1 0.83333333 0.16666667 0.66666667 1.0
Co Co22 1 0.83333333 0.66666667 0.66666667 1.0
Co Co23 1 0.33333333 0.16666667 0.66666667 1.0
O O24 1 0.00000000 0.00000000 0.26108100 1.0
O O25 1 0.01594267 0.50797133 0.25947633 1.0
O O26 1 0.49202867 0.50797133 0.25947633 1.0
O O27 1 0.49202867 0.98405733 0.25947633 1.0
O O28 1 0.17463800 0.34927600 0.07385700 1.0
O O29 1 0.17463800 0.82536200 0.07385700 1.0
O O30 1 0.65072400 0.82536200 0.07385700 1.0
O O31 1 0.66666667 0.33333333 0.07225233 1.0
O O32 1 0.66666667 0.33333333 0.59441433 1.0
O O33 1 0.68260933 0.84130467 0.59280967 1.0
O O34 1 0.15869533 0.84130467 0.59280967 1.0
O O35 1 0.15869533 0.31739067 0.59280967 1.0
O O36 1 0.84130467 0.68260933 0.40719033 1.0
O O37 1 0.84130467 0.15869533 0.40719033 1.0
O O38 1 0.31739067 0.15869533 0.40719033 1.0
O O39 1 0.33333333 0.66666667 0.40558567 1.0
O O40 1 0.33333333 0.66666667 0.92774767 1.0
O O41 1 0.34927600 0.17463800 0.92614300 1.0
O O42 1 0.82536200 0.17463800 0.92614300 1.0
O O43 1 0.82536200 0.65072400 0.92614300 1.0
O O44 1 0.50797133 0.01594267 0.74052367 1.0
O O45 1 0.50797133 0.49202867 0.74052367 1.0
O O46 1 0.98405733 0.49202867 0.74052367 1.0
O O47 1 0.00000000 0.00000000 0.73891900 1.0
| [
[
3.3207191175069832,
2.335692796773012,
5.71152416279003
],
[
0.8389319330118417,
2.3356927967730123,
4.299021188895015
],
[
4.159651050518825,
4.671385593546025,
7.124027136685044
],
[
0,
0,
2.886518215
],
[
0,
0,
0
],
[
0.8389319... | [
[
4.963574368990283,
0,
2.825005947790029
],
[
1.6778638660236833,
4.671385593546025,
2.825005947790029
],
[
0,
0,
5.77303643
]
] | [
3,
3,
3,
3,
12,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.896405 | 0 | 0.029191 | 166 | 166 | [
"Co",
"Li",
"Mg",
"O"
] |
mp-4675 | mp-4675 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54971400
_cell_length_b 5.54971400
_cell_length_c 3.99050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaO3
_chemical_formula_sum 'Na2 Ta2 O6'
_cell_volume 122.90489313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.20262000 0.70262000 0.00000000 1
O O5 1 0.70262000 0.79738000 0.00000000 1
O O6 1 0.29738000 0.20262000 0.00000000 1
O O7 1 0.79738000 0.29738000 0.00000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54971400
_cell_length_b 5.54971400
_cell_length_c 3.99050600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaO3
_chemical_formula_sum 'Na2 Ta2 O6'
_cell_volume 122.90489313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.70262000 0.20262000 0.00000000 1.0
O O5 1 0.79738000 0.70262000 0.00000000 1.0
O O6 1 0.20262000 0.29738000 0.00000000 1.0
O O7 1 0.29738000 0.79738000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.9952529999999997,
2.774857,
2.9208499715403903e-16
],
[
1.9952529999999995,
5.549714,
2.7748570000000004
],
[
0,
0,
0
],
[
-1.6991098715708135e-16,
2.774857,
2.774857
],
[
-6.885472843553557e-17,
1.1244830506799999,
3.8993400506800002
... | [
[
3.990506,
0,
2.443480199939154e-16
],
[
-3.398219743141627e-16,
5.549714,
3.398219743141627e-16
],
[
0,
0,
5.549714
]
] | [
11,
11,
73,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.064043 | 2.3243 | 0.004618 | 127 | 127 | [
"Na",
"O",
"Ta"
] |
mp-1184779 | mp-1184779 | HoEr3 | # generated using pymatgen
data_HoEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565229
_cell_length_b 7.16565229
_cell_length_c 5.60050900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoEr3
_chemical_formula_sum 'Ho2 Er6'
_cell_volume 249.04027093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
Er Er2 1 0.16645200 0.33290400 0.25000000 1
Er Er3 1 0.66709600 0.83354800 0.25000000 1
Er Er4 1 0.16645200 0.83354800 0.25000000 1
Er Er5 1 0.83354800 0.66709600 0.75000000 1
Er Er6 1 0.33290400 0.16645200 0.75000000 1
Er Er7 1 0.83354800 0.16645200 0.75000000 1
| # generated using pymatgen
data_HoEr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16565229
_cell_length_b 7.16565229
_cell_length_c 5.60050900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoEr3
_chemical_formula_sum 'Ho2 Er6'
_cell_volume 249.04027772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333333 0.66666667 0.75000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.25000000 1.0
Er Er2 1 0.16645200 0.33290400 0.25000000 1.0
Er Er3 1 0.66709600 0.83354800 0.25000000 1.0
Er Er4 1 0.16645200 0.83354800 0.25000000 1.0
Er Er5 1 0.83354800 0.66709600 0.75000000 1.0
Er Er6 1 0.33290400 0.16645200 0.75000000 1.0
Er Er7 1 0.83354800 0.16645200 0.75000000 1.0
| [
[
1.4001272500000015,
4.137091167243593,
1.9278965477439731e-7
],
[
4.200381750000001,
2.068545583621797,
3.582826241394827
],
[
4.200381750000002,
5.1726961024103435,
-1.7937201714882327
],
[
4.200381750000001,
2.0658812969100917,
9.627067069815244e-8
]... | [
[
5.600509,
0,
3.429322710222972e-16
],
[
2.375870662127396e-15,
6.205636750865389,
-3.582825855815517
],
[
0,
0,
7.165652289999999
]
] | [
67,
67,
68,
68,
68,
68,
68,
68
] | [
1,
1,
1
] | 0.009436 | 0 | 0.009436 | 194 | 194 | [
"Er",
"Ho"
] |
mp-29587 | mp-29587 | Pr3(BN2)2 | # generated using pymatgen
data_Pr3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57204065
_cell_length_b 6.57204065
_cell_length_c 6.57204065
_cell_angle_alpha 148.24235131
_cell_angle_beta 122.16792132
_cell_angle_gamma 67.49994014
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(BN2)2
_chemical_formula_sum 'Pr3 B2 N4'
_cell_volume 124.89654584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70187100 0.20187100 0.50000000 1
Pr Pr1 1 0.29812900 0.79812900 0.50000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
B B3 1 0.35710400 0.50000000 0.85710400 1
B B4 1 0.64289600 0.50000000 0.14289600 1
N N5 1 0.36293100 0.61820900 0.74472200 1
N N6 1 0.87348800 0.61820900 0.25527800 1
N N7 1 0.12651200 0.38179100 0.74472200 1
N N8 1 0.63706900 0.38179100 0.25527800 1
| # generated using pymatgen
data_Pr3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59627000
_cell_length_b 6.35552400
_cell_length_c 10.92890800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(BN2)2
_chemical_formula_sum 'Pr6 B4 N8'
_cell_volume 249.79309146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.29812900 1.0
Pr Pr1 1 0.00000000 0.50000000 0.20187100 1.0
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr3 1 0.00000000 0.50000000 0.79812900 1.0
Pr Pr4 1 0.50000000 0.00000000 0.70187100 1.0
Pr Pr5 1 0.50000000 0.50000000 0.50000000 1.0
B B6 1 0.50000000 0.35710400 0.00000000 1.0
B B7 1 0.50000000 0.64289600 0.00000000 1.0
B B8 1 0.00000000 0.85710400 0.50000000 1.0
B B9 1 0.00000000 0.14289600 0.50000000 1.0
N N10 1 0.00000000 0.74472200 0.38179100 1.0
N N11 1 0.00000000 0.25527800 0.38179100 1.0
N N12 1 0.50000000 0.24472200 0.11820900 1.0
N N13 1 0.50000000 0.75527800 0.11820900 1.0
N N14 1 0.50000000 0.24472200 0.88179100 1.0
N N15 1 0.50000000 0.75527800 0.88179100 1.0
N N16 1 0.00000000 0.74472200 0.61820900 1.0
N N17 1 0.00000000 0.25527800 0.61820900 1.0
| [
[
2.5001521357108953,
1.6379406411700987,
2.217139046803645
],
[
0.08473387501920182,
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0.29787837029043307
],
[
0,
0,
0
],
[
1.1675291383600828,
3.5321135697825174,
-2.467641063974944
],
[
1.4173568723700147,
1.961953230730345... | [
[
3.4590453084358845,
0,
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],
[
-0.8741592977057875,
5.494066800512863,
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],
[
0,
0,
6.57204065
]
] | [
59,
59,
59,
5,
5,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.423714 | 0 | 0 | 71 | 71 | [
"B",
"N",
"Pr"
] |
mp-1079334 | mp-1079334 | SrTcO3 | # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62448040
_cell_length_b 5.62448040
_cell_length_c 5.62448040
_cell_angle_alpha 120.16976303
_cell_angle_beta 119.92845063
_cell_angle_gamma 89.91509273
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcO3
_chemical_formula_sum 'Sr2 Tc2 O6'
_cell_volume 125.72070916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25002600 0.75000000 0.50002600 1
Sr Sr1 1 0.74997400 0.25000000 0.49997400 1
Tc Tc2 1 0.50000000 0.50000000 0.00000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.71460600 0.75000000 0.96460600 1
O O5 1 0.28539400 0.25000000 0.03539400 1
O O6 1 0.23313800 0.23313800 0.50000000 1
O O7 1 0.76686200 0.26686200 0.00000000 1
O O8 1 0.23313800 0.73313800 0.00000000 1
O O9 1 0.76686200 0.76686200 0.50000000 1
| # generated using pymatgen
data_SrTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61004200
_cell_length_b 5.63056200
_cell_length_c 7.96010800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcO3
_chemical_formula_sum 'Sr4 Tc4 O12'
_cell_volume 251.44141841
_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 0.50002600 0.75000000 1.0
Sr Sr1 1 0.00000000 0.49997400 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00002600 0.25000000 1.0
Sr Sr3 1 0.50000000 0.99997400 0.75000000 1.0
Tc Tc4 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc6 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.46460600 0.25000000 1.0
O O9 1 0.50000000 0.53539400 0.75000000 1.0
O O10 1 0.75000000 0.25000000 0.98313800 1.0
O O11 1 0.75000000 0.75000000 0.01686200 1.0
O O12 1 0.25000000 0.25000000 0.98313800 1.0
O O13 1 0.25000000 0.75000000 0.01686200 1.0
O O14 1 0.00000000 0.96460600 0.75000000 1.0
O O15 1 0.00000000 0.03539400 0.25000000 1.0
O O16 1 0.25000000 0.75000000 0.48313800 1.0
O O17 1 0.25000000 0.25000000 0.51686200 1.0
O O18 1 0.75000000 0.75000000 0.48313800 1.0
O O19 1 0.75000000 0.25000000 0.51686200 1.0
| [
[
4.863182862435892,
3.4477293195400747,
8.421268756315264
],
[
1.6210047387301554,
1.149083750326936,
2.807187287374829
],
[
3.242093800583023,
2.298406534933506,
5.6142280218450455
],
[
0,
0,
0
],
[
3.994946586212987,
0.9865036656718791,
... | [
[
4.862589087433079,
0,
2.797820332501102
],
[
1.6215985137329667,
4.596813069867012,
2.8061553112654014
],
[
0,
0,
5.624480399923589
]
] | [
38,
38,
43,
43,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.453469 | 0 | 0.002091 | 74 | 74 | [
"O",
"Sr",
"Tc"
] |
mp-1112977 | mp-1112977 | Cs3BiI6 | # generated using pymatgen
data_Cs3BiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49735765
_cell_length_b 9.49735765
_cell_length_c 9.49735765
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BiI6
_chemical_formula_sum 'Cs3 Bi1 I6'
_cell_volume 605.74994215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77011500 0.22988500 0.22988500 1
I I5 1 0.22988500 0.22988500 0.77011500 1
I I6 1 0.22988500 0.77011500 0.77011500 1
I I7 1 0.22988500 0.77011500 0.22988500 1
I I8 1 0.77011500 0.22988500 0.77011500 1
I I9 1 0.77011500 0.77011500 0.22988500 1
| # generated using pymatgen
data_Cs3BiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43129200
_cell_length_b 13.43129200
_cell_length_c 13.43129200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BiI6
_chemical_formula_sum 'Cs12 Bi4 I24'
_cell_volume 2422.99976609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22988500 0.00000000 1.0
I I17 1 0.72988500 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77011500 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72988500 1.0
I I20 1 0.00000000 0.50000000 0.27011500 1.0
I I21 1 0.77011500 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72988500 0.50000000 1.0
I I23 1 0.72988500 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27011500 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22988500 1.0
I I26 1 0.00000000 0.00000000 0.77011500 1.0
I I27 1 0.77011500 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22988500 0.50000000 1.0
I I29 1 0.22988500 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77011500 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22988500 1.0
I I32 1 0.50000000 0.50000000 0.77011500 1.0
I I33 1 0.27011500 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72988500 0.00000000 1.0
I I35 1 0.22988500 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27011500 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72988500 1.0
I I38 1 0.50000000 0.00000000 0.27011500 1.0
I I39 1 0.27011500 0.50000000 0.00000000 1.0
| [
[
2.7416509979088217,
1.938640012268194,
4.748678824999998
],
[
8.224952993726477,
5.815920036804586,
14.246036475
],
[
5.483301995817651,
3.8772800245363896,
9.49735765
],
[
0,
0,
0
],
[
4.002179877217365,
5.971903012191685,
6.931978888370... | [
[
8.224952993726477,
0,
4.748678825000001
],
[
2.741650997908826,
7.754560049072783,
4.748678825000001
],
[
0,
0,
9.49735765
]
] | [
55,
55,
55,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.305969 | 2.953 | 0.064826 | 225 | 225 | [
"Bi",
"Cs",
"I"
] |
mp-864796 | mp-864796 | EuCdHg2 | # generated using pymatgen
data_EuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28679557
_cell_length_b 5.28679557
_cell_length_c 5.28679557
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdHg2
_chemical_formula_sum 'Eu1 Cd1 Hg2'
_cell_volume 104.48707097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_EuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47665800
_cell_length_b 7.47665800
_cell_length_c 7.47665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdHg2
_chemical_formula_sum 'Eu4 Cd4 Hg8'
_cell_volume 417.94828331
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.0523328454900214,
2.1583252534844233,
5.286795570000001
],
[
4.578499268235031,
3.237487880226636,
7.930193355
],
[
1.5261664227450102,
1.0791626267422116,
2.643397785
]
] | [
[
4.578499268235031,
0,
2.6433977850000003
],
[
1.5261664227450107,
4.316650506968848,
2.6433977850000003
],
[
0,
0,
5.28679557
]
] | [
63,
48,
80,
80
] | [
1,
1,
1
] | -0.391832 | 0 | 0 | 225 | 225 | [
"Eu",
"Cd",
"Hg"
] |
mp-1113696 | mp-1113696 | Rb2ScAgBr6 | # generated using pymatgen
data_Rb2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82717285
_cell_length_b 7.82717285
_cell_length_c 7.82717285
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScAgBr6
_chemical_formula_sum 'Rb2 Sc1 Ag1 Br6'
_cell_volume 339.07812736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.75905300 0.24094700 0.24094700 1
Br Br5 1 0.24094700 0.24094700 0.75905300 1
Br Br6 1 0.24094700 0.75905300 0.75905300 1
Br Br7 1 0.24094700 0.75905300 0.24094700 1
Br Br8 1 0.75905300 0.24094700 0.75905300 1
Br Br9 1 0.75905300 0.75905300 0.24094700 1
| # generated using pymatgen
data_Rb2ScAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06929400
_cell_length_b 11.06929400
_cell_length_c 11.06929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScAgBr6
_chemical_formula_sum 'Rb8 Sc4 Ag4 Br24'
_cell_volume 1356.31250927
_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
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24094700 0.00000000 1.0
Br Br17 1 0.74094700 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75905300 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74094700 1.0
Br Br20 1 0.00000000 0.50000000 0.25905300 1.0
Br Br21 1 0.75905300 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74094700 0.50000000 1.0
Br Br23 1 0.74094700 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25905300 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24094700 1.0
Br Br26 1 0.00000000 0.00000000 0.75905300 1.0
Br Br27 1 0.75905300 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24094700 0.50000000 1.0
Br Br29 1 0.24094700 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75905300 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24094700 1.0
Br Br32 1 0.50000000 0.50000000 0.75905300 1.0
Br Br33 1 0.25905300 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74094700 0.00000000 1.0
Br Br35 1 0.24094700 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25905300 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74094700 1.0
Br Br38 1 0.50000000 0.00000000 0.25905300 1.0
Br Br39 1 0.25905300 0.50000000 0.00000000 1.0
| [
[
2.259510175970614,
1.5977149675888307,
3.913586425
],
[
6.778530527911844,
4.793144902766494,
11.740759275
],
[
0,
0,
0
],
[
4.519020351941229,
3.1954299351776627,
7.82717285
],
[
3.348354572709798,
4.85100135717282,
5.799520241688951
]... | [
[
6.778530527911845,
0,
3.913586425000001
],
[
2.2595101759706138,
6.390859870355325,
3.9135864250000005
],
[
0,
0,
7.827172849999999
]
] | [
37,
37,
21,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.80057 | 2.9083 | 0.021909 | 225 | 225 | [
"Ag",
"Br",
"Rb",
"Sc"
] |
mp-1216558 | mp-1216558 | Tl3In | # generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44988303
_cell_length_b 3.44988303
_cell_length_c 10.75469400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.59096342
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3In
_chemical_formula_sum 'Tl3 In1'
_cell_volume 122.01361721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.76469800 1
Tl Tl1 1 0.00000000 0.00000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.23530200 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07548000
_cell_length_b 5.56751600
_cell_length_c 10.75469400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3In
_chemical_formula_sum 'Tl6 In2'
_cell_volume 244.02723464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.76469800 1.0
Tl Tl1 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.23530200 1.0
Tl Tl3 1 0.00000000 0.50000000 0.76469800 1.0
Tl Tl4 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.23530200 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.2036304638109108,
1.6442803952120277,
2.5306010075880003
],
[
0,
0,
5.377347
],
[
1.2036304638109108,
1.6442803952120277,
8.224092992412
],
[
0,
0,
0
]
] | [
[
3.44988303,
0,
2.112444105061136e-16
],
[
-1.0426221023781785,
3.2885607904240555,
2.112444105061136e-16
],
[
0,
0,
10.754694
]
] | [
81,
81,
81,
49
] | [
1,
1,
1
] | 0.010959 | 0 | 0.010959 | 65 | 65 | [
"In",
"Tl"
] |
mp-1079544 | mp-1079544 | KTl | # generated using pymatgen
data_KTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41810785
_cell_length_b 5.41810785
_cell_length_c 13.33402800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl
_chemical_formula_sum 'K4 Tl4'
_cell_volume 338.99031783
_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 0.33333300 0.66666700 0.40628700 1
K K1 1 0.66666700 0.33333300 0.59371300 1
K K2 1 0.66666700 0.33333300 0.90628700 1
K K3 1 0.33333300 0.66666700 0.09371300 1
Tl Tl4 1 0.00000000 0.00000000 0.25000000 1
Tl Tl5 1 0.00000000 0.00000000 0.75000000 1
Tl Tl6 1 0.33333300 0.66666700 0.75000000 1
Tl Tl7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_KTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41810785
_cell_length_b 5.41810785
_cell_length_c 13.33402800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl
_chemical_formula_sum 'K4 Tl4'
_cell_volume 338.99031123
_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 0.33333333 0.66666667 0.40628700 1.0
K K1 1 0.66666667 0.33333333 0.59371300 1.0
K K2 1 0.66666667 0.33333333 0.90628700 1.0
K K3 1 0.33333333 0.66666667 0.09371300 1.0
Tl Tl4 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl6 1 0.33333333 0.66666667 0.75000000 1.0
Tl Tl7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
2.7090539978862584,
1.5640729988209956,
7.916585765964
],
[
1.1317573546564445e-15,
3.1281459976419916,
5.417442234036
],
[
1.1317573546564445e-15,
3.1281459976419916,
1.2495717659640013
],
[
2.7090539978862584,
1.5640729988209956,
12.084456234036
],
... | [
[
5.418107995772515,
0,
1.534825080085336e-15
],
[
-2.709053997886256,
4.692218996462987,
3.3176342179688237e-16
],
[
0,
0,
13.334028
]
] | [
19,
19,
19,
19,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.068296 | 0 | 0.050241 | 194 | 194 | [
"K",
"Tl"
] |
mp-559094 | mp-559094 | Cu2H3ClO3 | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17330000
_cell_length_b 5.74176400
_cell_length_c 5.80105846
_cell_angle_alpha 89.40057715
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu4 H6 Cl2 O6'
_cell_volume 205.61092908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.52707300 0.00754500 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.75000000 0.47292700 0.99245500 1
H H4 1 0.95962200 0.80208400 0.80992600 1
H H5 1 0.25000000 0.17383700 0.53404900 1
H H6 1 0.75000000 0.82616300 0.46595100 1
H H7 1 0.54037800 0.80208400 0.80992600 1
H H8 1 0.04037800 0.19791600 0.19007400 1
H H9 1 0.45962200 0.19791600 0.19007400 1
Cl Cl10 1 0.75000000 0.10882800 0.72054100 1
Cl Cl11 1 0.25000000 0.89117200 0.27945900 1
O O12 1 0.49322900 0.36704600 0.18462300 1
O O13 1 0.75000000 0.66947400 0.39668100 1
O O14 1 0.25000000 0.33052600 0.60331900 1
O O15 1 0.50677100 0.63295400 0.81537700 1
O O16 1 0.99322900 0.63295400 0.81537700 1
O O17 1 0.00677100 0.36704600 0.18462300 1
| # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74176400
_cell_length_b 6.17330000
_cell_length_c 5.80105846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.59942285
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu4 H6 Cl2 O6'
_cell_volume 205.61092894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.47292700 0.75000000 0.00754500 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.52707300 0.25000000 0.99245500 1.0
H H4 1 0.19791600 0.04037800 0.80992600 1.0
H H5 1 0.82616300 0.75000000 0.53404900 1.0
H H6 1 0.17383700 0.25000000 0.46595100 1.0
H H7 1 0.19791600 0.45962200 0.80992600 1.0
H H8 1 0.80208400 0.95962200 0.19007400 1.0
H H9 1 0.80208400 0.54037800 0.19007400 1.0
Cl Cl10 1 0.89117200 0.25000000 0.72054100 1.0
Cl Cl11 1 0.10882800 0.75000000 0.27945900 1.0
O O12 1 0.63295400 0.50677100 0.18462300 1.0
O O13 1 0.33052600 0.25000000 0.39668100 1.0
O O14 1 0.66947400 0.75000000 0.60331900 1.0
O O15 1 0.36704600 0.49322900 0.81537700 1.0
O O16 1 0.36704600 0.00677100 0.81537700 1.0
O O17 1 0.63295400 0.99322900 0.18462300 1.0
| [
[
2.714977324722965,
0.04376659081413124,
4.629975
],
[
2.840537499997683,
2.9003704979543565,
3.5339701446912948e-16
],
[
2.840537499997683,
2.9003704979543565,
3.0866500000000006
],
[
2.9660976752724006,
5.7569744050945815,
1.5433250000000014
],
[
... | [
[
5.741764,
0,
3.515816452029752e-16
],
[
-0.060689000004633786,
5.800740995908713,
3.552123837352837e-16
],
[
0,
0,
6.1733
]
] | [
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.066808 | 0.0685 | 0.041061 | 11 | 11 | [
"Cl",
"Cu",
"H",
"O"
] |
mp-1183404 | mp-1183404 | Be3Cu | # generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68843019
_cell_length_b 3.68843019
_cell_length_c 3.68843019
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Cu
_chemical_formula_sum 'Be3 Cu1'
_cell_volume 35.48213197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25000000 0.25000000 0.25000000 1
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Be Be2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21622800
_cell_length_b 5.21622800
_cell_length_c 5.21622800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Cu
_chemical_formula_sum 'Be12 Cu4'
_cell_volume 141.92852774
_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
Be Be0 1 0.75000000 0.25000000 0.75000000 1.0
Be Be1 1 0.75000000 0.25000000 0.25000000 1.0
Be Be2 1 0.00000000 0.50000000 0.00000000 1.0
Be Be3 1 0.75000000 0.75000000 0.25000000 1.0
Be Be4 1 0.75000000 0.75000000 0.75000000 1.0
Be Be5 1 0.00000000 0.00000000 0.50000000 1.0
Be Be6 1 0.25000000 0.25000000 0.25000000 1.0
Be Be7 1 0.25000000 0.25000000 0.75000000 1.0
Be Be8 1 0.50000000 0.50000000 0.50000000 1.0
Be Be9 1 0.25000000 0.75000000 0.75000000 1.0
Be Be10 1 0.25000000 0.75000000 0.25000000 1.0
Be Be11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.194274244625463,
2.258692979344202,
5.532645284999999
],
[
1.0647580815418212,
0.7528976597814011,
1.8442150950000002
],
[
2.1295161630836423,
1.5057953195628015,
3.6884301899999996
],
[
0,
0,
0
]
] | [
[
3.194274244625464,
0,
1.8442150949999996
],
[
1.0647580815418205,
3.011590639125603,
1.8442150949999994
],
[
0,
0,
3.68843019
]
] | [
4,
4,
4,
29
] | [
1,
1,
1
] | -0.042211 | 0 | 0.06307 | 225 | 225 | [
"Be",
"Cu"
] |
mp-1102111 | mp-1102111 | PrRe2 | # generated using pymatgen
data_PrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55028182
_cell_length_b 5.55028182
_cell_length_c 9.00001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999783
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRe2
_chemical_formula_sum 'Pr4 Re8'
_cell_volume 240.10640858
_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 0.33333300 0.66666700 0.43873900 1
Pr Pr1 1 0.66666700 0.33333300 0.56126100 1
Pr Pr2 1 0.66666700 0.33333300 0.93873900 1
Pr Pr3 1 0.33333300 0.66666700 0.06126100 1
Re Re4 1 0.00000000 0.00000000 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
Re Re6 1 0.83000000 0.17000000 0.25000000 1
Re Re7 1 0.83000000 0.66000000 0.25000000 1
Re Re8 1 0.34000000 0.17000000 0.25000000 1
Re Re9 1 0.17000000 0.83000000 0.75000000 1
Re Re10 1 0.17000000 0.34000000 0.75000000 1
Re Re11 1 0.66000000 0.83000000 0.75000000 1
| # generated using pymatgen
data_PrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55028182
_cell_length_b 5.55028182
_cell_length_c 9.00001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRe2
_chemical_formula_sum 'Pr4 Re8'
_cell_volume 240.10640350
_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 0.33333333 0.66666667 0.43873900 1.0
Pr Pr1 1 0.66666667 0.33333333 0.56126100 1.0
Pr Pr2 1 0.66666667 0.33333333 0.93873900 1.0
Pr Pr3 1 0.33333333 0.66666667 0.06126100 1.0
Re Re4 1 0.00000000 0.00000000 0.50000000 1.0
Re Re5 1 0.00000000 0.00000000 0.00000000 1.0
Re Re6 1 0.83000000 0.17000000 0.25000000 1.0
Re Re7 1 0.83000000 0.66000000 0.25000000 1.0
Re Re8 1 0.34000000 0.17000000 0.25000000 1.0
Re Re9 1 0.17000000 0.83000000 0.75000000 1.0
Re Re10 1 0.17000000 0.34000000 0.75000000 1.0
Re Re11 1 0.66000000 0.83000000 0.75000000 1.0
| [
[
2.7751410010233415,
1.602228333910193,
5.051355173871001
],
[
9.048213288973288e-16,
3.2044566678203865,
3.948655826129
],
[
9.048213288973288e-16,
3.2044566678203865,
0.5513496738710009
],
[
2.7751410010233415,
1.602228333910193,
8.448661326129002
],
... | [
[
5.550282002046681,
0,
1.5722669287755488e-15
],
[
-2.7751410010233393,
4.806685001730579,
3.398567432614373e-16
],
[
0,
0,
9.000011
]
] | [
59,
59,
59,
59,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | 0.068404 | 0 | 0.068404 | 194 | 194 | [
"Pr",
"Re"
] |
mp-1223189 | mp-1223189 | La2TiCuO6 | # generated using pymatgen
data_La2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74626400
_cell_length_b 5.61676600
_cell_length_c 9.59307496
_cell_angle_alpha 54.47533136
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiCuO6
_chemical_formula_sum 'La4 Ti2 Cu2 O12'
_cell_volume 251.98943999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54706000 0.73939100 0.74900000 1
La La1 1 0.04706000 0.26060900 0.75100000 1
La La2 1 0.45294000 0.26060900 0.25100000 1
La La3 1 0.95294000 0.73939100 0.24900000 1
Ti Ti4 1 0.50000000 0.50000000 0.50000000 1
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.00000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.97506700 0.83381900 0.75416100 1
O O9 1 0.47506700 0.16618100 0.74583900 1
O O10 1 0.02493300 0.16618100 0.24583900 1
O O11 1 0.52493300 0.83381900 0.25416100 1
O O12 1 0.79947700 0.26985400 0.95339700 1
O O13 1 0.29947700 0.73014600 0.54660300 1
O O14 1 0.22230800 0.34879100 0.45092900 1
O O15 1 0.72230800 0.65120900 0.04907100 1
O O16 1 0.20052300 0.73014600 0.04660300 1
O O17 1 0.70052300 0.26985400 0.45339700 1
O O18 1 0.77769200 0.65120900 0.54907100 1
O O19 1 0.27769200 0.34879100 0.95092900 1
| # generated using pymatgen
data_La2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61676600
_cell_length_b 5.74626400
_cell_length_c 9.59307496
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.52466864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiCuO6
_chemical_formula_sum 'La4 Ti2 Cu2 O12'
_cell_volume 251.98943995
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26060900 0.45294000 0.74900000 1.0
La La1 1 0.73939100 0.95294000 0.75100000 1.0
La La2 1 0.73939100 0.54706000 0.25100000 1.0
La La3 1 0.26060900 0.04706000 0.24900000 1.0
Ti Ti4 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.16618100 0.02493300 0.75416100 1.0
O O9 1 0.83381900 0.52493300 0.74583900 1.0
O O10 1 0.83381900 0.97506700 0.24583900 1.0
O O11 1 0.16618100 0.47506700 0.25416100 1.0
O O12 1 0.73014600 0.20052300 0.95339700 1.0
O O13 1 0.26985400 0.70052300 0.54660300 1.0
O O14 1 0.65120900 0.77769200 0.45092900 1.0
O O15 1 0.34879100 0.27769200 0.04907100 1.0
O O16 1 0.26985400 0.79947700 0.04660300 1.0
O O17 1 0.73014600 0.29947700 0.45339700 1.0
O O18 1 0.34879100 0.22230800 0.54907100 1.0
O O19 1 0.65120900 0.72230800 0.95092900 1.0
| [
[
2.743136982636949,
3.14355118384,
1.9746992122893061
],
[
0.06520406238327954,
0.27041918383999997,
1.944445987640786
],
[
2.873545107403508,
2.60271281616,
5.86359118757088
],
[
5.551478027657177,
5.47584481616,
5.8938444122194005
],
[
5.6166820... | [
[
5.616682090040457,
0,
0.030701761753393345
],
[
-3.518571907327833e-16,
5.746264,
3.518571907327833e-16
],
[
0,
0,
7.807588638106794
]
] | [
57,
57,
57,
57,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.193008 | 0 | 0.079095 | 14 | 14 | [
"Cu",
"La",
"O",
"Ti"
] |
mp-1227997 | mp-1227997 | AlSi3W2 | # generated using pymatgen
data_AlSi3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23458900
_cell_length_b 3.23458900
_cell_length_c 8.08999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSi3W2
_chemical_formula_sum 'Al1 Si3 W2'
_cell_volume 84.64209616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.16876100 1
Si Si1 1 0.00000000 0.00000000 0.66677900 1
Si Si2 1 0.00000000 0.00000000 0.33593800 1
Si Si3 1 0.50000000 0.50000000 0.83561800 1
W W4 1 0.00000000 0.00000000 0.98861900 1
W W5 1 0.50000000 0.50000000 0.50428600 1
| # generated using pymatgen
data_AlSi3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23458900
_cell_length_b 3.23458900
_cell_length_c 8.08999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSi3W2
_chemical_formula_sum 'Al1 Si3 W2'
_cell_volume 84.64209616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.16876100 1.0
Si Si1 1 0.00000000 0.00000000 0.66677900 1.0
Si Si2 1 0.00000000 0.00000000 0.33593800 1.0
Si Si3 1 0.50000000 0.50000000 0.83561800 1.0
W W4 1 0.00000000 0.00000000 0.98861900 1.0
W W5 1 0.50000000 0.50000000 0.50428600 1.0
| [
[
1.6172945,
1.6172945,
1.3652754774340004
],
[
0,
0,
5.394238109326
],
[
0,
0,
2.7177364043720003
],
[
1.6172945,
1.6172945,
6.760144606292001
],
[
0,
0,
7.997921778286001
],
[
1.6172945,
1.6172945,
4.079670714284001
]
] | [
[
3.234589,
0,
1.9806145327036191e-16
],
[
-1.9806145327036191e-16,
3.234589,
1.9806145327036191e-16
],
[
0,
0,
8.089994
]
] | [
13,
14,
14,
14,
74,
74
] | [
1,
1,
1
] | -0.264524 | 0 | 0.02713 | 99 | 99 | [
"Al",
"Si",
"W"
] |
mp-1220706 | mp-1220706 | NaYTi2(SiO5)2 | # generated using pymatgen
data_NaYTi2(SiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48671717
_cell_length_b 5.48671717
_cell_length_c 7.10512297
_cell_angle_alpha 75.75534246
_cell_angle_beta 75.75534246
_cell_angle_gamma 105.44753958
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYTi2(SiO5)2
_chemical_formula_sum 'Na1 Y1 Ti2 Si2 O10'
_cell_volume 188.38462787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.16991100 0.83008900 0.50000000 1
Y Y1 1 0.82960600 0.17039400 0.00000000 1
Ti Ti2 1 0.50908900 0.51281300 0.74444600 1
Ti Ti3 1 0.48718700 0.49091100 0.25555400 1
Si Si4 1 0.17970400 0.82029600 0.00000000 1
Si Si5 1 0.81958200 0.18041800 0.50000000 1
O O6 1 0.57612400 0.42387600 0.00000000 1
O O7 1 0.43440700 0.56559300 0.50000000 1
O O8 1 0.17597200 0.59297700 0.88354800 1
O O9 1 0.40702300 0.82402800 0.11645200 1
O O10 1 0.80573100 0.37165000 0.64728700 1
O O11 1 0.62835000 0.19426900 0.35271300 1
O O12 1 0.87728300 0.76206000 0.15637100 1
O O13 1 0.23794000 0.12271700 0.84362900 1
O O14 1 0.12065000 0.25856100 0.33588900 1
O O15 1 0.74143900 0.87935000 0.66411100 1
| # generated using pymatgen
data_NaYTi2(SiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64615199
_cell_length_b 8.73183399
_cell_length_c 7.10512297
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.97095430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYTi2(SiO5)2
_chemical_formula_sum 'Na2 Y2 Ti4 Si4 O20'
_cell_volume 376.76925531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.33008900 0.50000000 1.0
Na Na1 1 0.00000000 0.83008900 0.50000000 1.0
Y Y2 1 0.50000000 0.67039400 0.00000000 1.0
Y Y3 1 0.00000000 0.17039400 0.00000000 1.0
Ti Ti4 1 0.51095100 0.00186200 0.25555400 1.0
Ti Ti5 1 0.48904900 0.00186200 0.74444600 1.0
Ti Ti6 1 0.01095100 0.50186200 0.25555400 1.0
Ti Ti7 1 0.98904900 0.50186200 0.74444600 1.0
Si Si8 1 0.50000000 0.32029600 0.00000000 1.0
Si Si9 1 0.50000000 0.68041800 0.50000000 1.0
Si Si10 1 0.00000000 0.82029600 0.00000000 1.0
Si Si11 1 0.00000000 0.18041800 0.50000000 1.0
O O12 1 0.50000000 0.92387600 0.00000000 1.0
O O13 1 0.50000000 0.06559300 0.50000000 1.0
O O14 1 0.38447450 0.20850250 0.11645200 1.0
O O15 1 0.61552550 0.20850250 0.88354800 1.0
O O16 1 0.58869050 0.78295950 0.35271300 1.0
O O17 1 0.41130950 0.78295950 0.64728700 1.0
O O18 1 0.81967150 0.94238850 0.84362900 1.0
O O19 1 0.18032850 0.94238850 0.15637100 1.0
O O20 1 0.18960550 0.06895550 0.66411100 1.0
O O21 1 0.81039450 0.06895550 0.33588900 1.0
O O22 1 0.00000000 0.42387600 0.00000000 1.0
O O23 1 0.00000000 0.56559300 0.50000000 1.0
O O24 1 0.88447450 0.70850250 0.11645200 1.0
O O25 1 0.11552550 0.70850250 0.88354800 1.0
O O26 1 0.08869050 0.28295950 0.35271300 1.0
O O27 1 0.91130950 0.28295950 0.64728700 1.0
O O28 1 0.31967150 0.44238850 0.84362900 1.0
O O29 1 0.68032850 0.44238850 0.15637100 1.0
O O30 1 0.68960550 0.56895550 0.66411100 1.0
O O31 1 0.31039450 0.56895550 0.33588900 1.0
| [
[
4.1000076456138475,
0.8471206067040655,
2.2024838508714053
],
[
-0.6290436601934023,
4.136143852048027,
-1.350077634128594
],
[
1.7091260052007544,
2.428954847057185,
3.968872140738711
],
[
1.7850712247980516,
2.5381510469973434,
0.43609556100410124
],... | [
[
5.318021783088007,
0,
-1.3500776341285943
],
[
-1.8505202034470576,
4.98567253858823,
-1.350077634128594
],
[
0,
0,
7.10512297
]
] | [
11,
39,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.389878 | 2.9869 | 0.014126 | 5 | 5 | [
"Na",
"O",
"Si",
"Ti",
"Y"
] |
mp-773588 | mp-773588 | Sc6N2O5 | # generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46561500
_cell_length_b 5.46964145
_cell_length_c 5.47295966
_cell_angle_alpha 99.79910369
_cell_angle_beta 99.84097128
_cell_angle_gamma 99.69275772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6N2O5
_chemical_formula_sum 'Sc6 N2 O5'
_cell_volume 155.53482174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15422400 0.57403700 0.27623100 1
Sc Sc1 1 0.71808100 0.85246000 0.43161500 1
Sc Sc2 1 0.43382600 0.72601100 0.85993200 1
Sc Sc3 1 0.56312200 0.27058700 0.14881500 1
Sc Sc4 1 0.27848400 0.14191700 0.55625100 1
Sc Sc5 1 0.85229800 0.43569000 0.72341700 1
N N6 1 0.37515000 0.92220300 0.22359700 1
N N7 1 0.50161300 0.49942400 0.50086300 1
O O8 1 0.07607200 0.77215500 0.62409700 1
O O9 1 0.77638600 0.62212900 0.07575500 1
O O10 1 0.22229200 0.37701700 0.92054500 1
O O11 1 0.92196700 0.22601200 0.38050000 1
O O12 1 0.62648300 0.08035800 0.77838400 1
| # generated using pymatgen
data_Sc6N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46561500
_cell_length_b 5.46964145
_cell_length_c 5.47295966
_cell_angle_alpha 99.79910369
_cell_angle_beta 99.84097128
_cell_angle_gamma 99.69275772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6N2O5
_chemical_formula_sum 'Sc6 N2 O5'
_cell_volume 155.53482176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15422400 0.57403700 0.27623100 1.0
Sc Sc1 1 0.71808100 0.85246000 0.43161500 1.0
Sc Sc2 1 0.43382600 0.72601100 0.85993200 1.0
Sc Sc3 1 0.56312200 0.27058700 0.14881500 1.0
Sc Sc4 1 0.27848400 0.14191700 0.55625100 1.0
Sc Sc5 1 0.85229800 0.43569000 0.72341700 1.0
N N6 1 0.37515000 0.92220300 0.22359700 1.0
N N7 1 0.50161300 0.49942400 0.50086300 1.0
O O8 1 0.07607200 0.77215500 0.62409700 1.0
O O9 1 0.77638600 0.62212900 0.07575500 1.0
O O10 1 0.22229200 0.37701700 0.92054500 1.0
O O11 1 0.92196700 0.22601200 0.38050000 1.0
O O12 1 0.62648300 0.08035800 0.77838400 1.0
| [
[
0.2013083290398711,
3.0293116575903265,
0.8333612664312896
],
[
2.9326003030311134,
4.498607259862081,
0.8978600799220899
],
[
1.5404363354669781,
3.8313098037910627,
3.6252702002579626
],
[
2.7359231121155734,
1.4279434139130294,
0.03652807946872207
]... | [
[
5.385193572004398,
0,
-0.9341506946245416
],
[
-1.0961275395295689,
5.277206273446357,
-0.9309006156090899
],
[
0,
0,
5.47295966
]
] | [
21,
21,
21,
21,
21,
21,
7,
7,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.169159 | 0 | 0.022987 | 1 | 1 | [
"N",
"O",
"Sc"
] |
mp-755083 | mp-755083 | BaYCl5 | # generated using pymatgen
data_BaYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63655940
_cell_length_b 7.63655940
_cell_length_c 10.47655978
_cell_angle_alpha 69.79841075
_cell_angle_beta 69.79841075
_cell_angle_gamma 70.61901104
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCl5
_chemical_formula_sum 'Ba2 Y2 Cl10'
_cell_volume 522.19349375
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55175700 0.44824300 0.25000000 1
Ba Ba1 1 0.44824300 0.55175700 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.79011100 0.74930700 0.11928700 1
Cl Cl5 1 0.28697500 0.68859300 0.47238300 1
Cl Cl6 1 0.74930700 0.79011100 0.61928700 1
Cl Cl7 1 0.92323300 0.07676700 0.25000000 1
Cl Cl8 1 0.31140700 0.71302500 0.02761700 1
Cl Cl9 1 0.68859300 0.28697500 0.97238300 1
Cl Cl10 1 0.07676700 0.92323300 0.75000000 1
Cl Cl11 1 0.25069300 0.20988900 0.38071300 1
Cl Cl12 1 0.71302500 0.31140700 0.52761700 1
Cl Cl13 1 0.20988900 0.25069300 0.88071300 1
| # generated using pymatgen
data_BaYCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46350199
_cell_length_b 8.82775600
_cell_length_c 10.47655978
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.03487437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCl5
_chemical_formula_sum 'Ba4 Y4 Cl20'
_cell_volume 1044.38698668
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.44824300 0.75000000 1.0
Ba Ba1 1 0.00000000 0.55175700 0.25000000 1.0
Ba Ba2 1 0.50000000 0.94824300 0.75000000 1.0
Ba Ba3 1 0.50000000 0.05175700 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.50000000 0.50000000 0.00000000 1.0
Y Y7 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.26970900 0.47959800 0.88071300 1.0
Cl Cl9 1 0.98778400 0.70080900 0.52761700 1.0
Cl Cl10 1 0.26970900 0.52040200 0.38071300 1.0
Cl Cl11 1 0.00000000 0.07676700 0.75000000 1.0
Cl Cl12 1 0.01221600 0.70080900 0.97238300 1.0
Cl Cl13 1 0.98778400 0.29919100 0.02761700 1.0
Cl Cl14 1 0.00000000 0.92323300 0.25000000 1.0
Cl Cl15 1 0.73029100 0.47959800 0.61928700 1.0
Cl Cl16 1 0.01221600 0.29919100 0.47238300 1.0
Cl Cl17 1 0.73029100 0.52040200 0.11928700 1.0
Cl Cl18 1 0.76970900 0.97959800 0.88071300 1.0
Cl Cl19 1 0.48778400 0.20080900 0.52761700 1.0
Cl Cl20 1 0.76970900 0.02040200 0.38071300 1.0
Cl Cl21 1 0.50000000 0.57676700 0.75000000 1.0
Cl Cl22 1 0.51221600 0.20080900 0.97238300 1.0
Cl Cl23 1 0.48778400 0.79919100 0.02761700 1.0
Cl Cl24 1 0.50000000 0.42323300 0.25000000 1.0
Cl Cl25 1 0.23029100 0.97959800 0.61928700 1.0
Cl Cl26 1 0.51221600 0.79919100 0.47238300 1.0
Cl Cl27 1 0.23029100 0.02040200 0.11928700 1.0
| [
[
4.729760541414568,
3.1174674435042387,
10.494508833106968
],
[
4.16697181880454,
3.837392852148429,
5.256228943106967
],
[
0,
0,
0
],
[
0,
0,
5.23827989
],
[
2.15975973598532,
1.4597486725942426,
10.441438118449243
],
[
3.46528290... | [
[
7.166784570907063,
0,
2.6370889981069667
],
[
1.7299477893120465,
6.954860295652667,
2.637088998106967
],
[
0,
0,
10.47655978
]
] | [
56,
56,
39,
39,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.79782 | 4.5812 | 0.042304 | 15 | 15 | [
"Ba",
"Cl",
"Y"
] |
mp-1018818 | mp-1018818 | NdTeCl | # generated using pymatgen
data_NdTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48051700
_cell_length_b 4.48051700
_cell_length_c 8.24558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTeCl
_chemical_formula_sum 'Nd2 Te2 Cl2'
_cell_volume 165.53046788
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.76097500 1
Nd Nd1 1 0.50000000 0.00000000 0.23902500 1
Te Te2 1 0.00000000 0.50000000 0.36578700 1
Te Te3 1 0.50000000 0.00000000 0.63421300 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NdTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48051700
_cell_length_b 4.48051700
_cell_length_c 8.24558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTeCl
_chemical_formula_sum 'Nd2 Te2 Cl2'
_cell_volume 165.53046788
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.76097500 1.0
Nd Nd1 1 0.50000000 0.00000000 0.23902500 1.0
Te Te2 1 0.00000000 0.50000000 0.36578700 1.0
Te Te3 1 0.50000000 0.00000000 0.63421300 1.0
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.3717627006438254e-16,
2.2402585,
6.274687089275
],
[
2.2402585,
0,
1.9709019107250003
],
[
-1.3717627006438254e-16,
2.2402585,
3.016129263543
],
[
2.2402585,
0,
5.229459736457001
],
[
0,
0,
0
],
[
2.2402585,
2.2402585,
... | [
[
4.480517,
0,
2.7435254012876507e-16
],
[
-2.7435254012876507e-16,
4.480517,
2.7435254012876507e-16
],
[
0,
0,
8.245589
]
] | [
60,
60,
52,
52,
17,
17
] | [
1,
1,
1
] | -2.165928 | 0.4133 | 0.009418 | 129 | 129 | [
"Nd",
"Te",
"Cl"
] |
mp-29620 | mp-29620 | Sr5Bi3 | # generated using pymatgen
data_Sr5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77769899
_cell_length_b 9.77769899
_cell_length_c 7.58187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000669
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Bi3
_chemical_formula_sum 'Sr10 Bi6'
_cell_volume 627.74082954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Sr Sr1 1 0.66666700 0.33333300 0.50000000 1
Sr Sr2 1 0.66666700 0.33333300 0.00000000 1
Sr Sr3 1 0.33333300 0.66666700 0.50000000 1
Sr Sr4 1 0.74878200 0.00000000 0.25000000 1
Sr Sr5 1 0.74878200 0.74878200 0.75000000 1
Sr Sr6 1 0.00000000 0.25121800 0.75000000 1
Sr Sr7 1 0.00000000 0.74878200 0.25000000 1
Sr Sr8 1 0.25121800 0.25121800 0.25000000 1
Sr Sr9 1 0.25121800 0.00000000 0.75000000 1
Bi Bi10 1 0.39128800 0.00000000 0.25000000 1
Bi Bi11 1 0.39128800 0.39128800 0.75000000 1
Bi Bi12 1 0.00000000 0.60871200 0.75000000 1
Bi Bi13 1 0.00000000 0.39128800 0.25000000 1
Bi Bi14 1 0.60871200 0.60871200 0.25000000 1
Bi Bi15 1 0.60871200 0.00000000 0.75000000 1
| # generated using pymatgen
data_Sr5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77769899
_cell_length_b 9.77769899
_cell_length_c 7.58187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Bi3
_chemical_formula_sum 'Sr10 Bi6'
_cell_volume 627.74087204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.50000000 1.0
Sr Sr2 1 0.66666667 0.33333333 0.00000000 1.0
Sr Sr3 1 0.33333333 0.66666667 0.50000000 1.0
Sr Sr4 1 0.74878200 0.00000000 0.25000000 1.0
Sr Sr5 1 0.74878200 0.74878200 0.75000000 1.0
Sr Sr6 1 0.00000000 0.25121800 0.75000000 1.0
Sr Sr7 1 0.00000000 0.74878200 0.25000000 1.0
Sr Sr8 1 0.25121800 0.25121800 0.25000000 1.0
Sr Sr9 1 0.25121800 0.00000000 0.75000000 1.0
Bi Bi10 1 0.39128800 0.00000000 0.25000000 1.0
Bi Bi11 1 0.39128800 0.39128800 0.75000000 1.0
Bi Bi12 1 0.00000000 0.60871200 0.75000000 1.0
Bi Bi13 1 0.00000000 0.39128800 0.25000000 1.0
Bi Bi14 1 0.60871200 0.60871200 0.25000000 1.0
Bi Bi15 1 0.60871200 0.00000000 0.75000000 1.0
| [
[
7.5818720000000015,
5.645156763375313,
6.591427907355933e-7
],
[
3.7909360000000007,
2.8225783816876575,
4.888849824571393
],
[
7.581872000000001,
2.8225783816876575,
4.888849824571394
],
[
3.790936000000002,
5.645156763375313,
6.591427902915041e-7
],
... | [
[
7.581872,
0,
4.642557638172471e-16
],
[
3.2419305727191733e-15,
8.467735145062969,
-4.888848506285813
],
[
0,
0,
9.77769899
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.873289 | 0 | 0 | 193 | 193 | [
"Bi",
"Sr"
] |
mp-814 | mp-814 | DySe | # generated using pymatgen
data_DySe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07632352
_cell_length_b 4.07632352
_cell_length_c 4.07632352
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySe
_chemical_formula_sum 'Dy1 Se1'
_cell_volume 47.89508352
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_DySe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76479201
_cell_length_b 5.76479201
_cell_length_c 5.76479201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySe
_chemical_formula_sum 'Dy4 Se4'
_cell_volume 191.58033475
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.3534664815760014,
1.6641521084176356,
4.076323519999999
]
] | [
[
3.530199722364004,
0,
2.0381617600000004
],
[
1.1767332407879996,
3.328304216835272,
2.038161760000001
],
[
0,
0,
4.076323519999999
]
] | [
66,
34
] | [
1,
1,
1
] | -1.9789 | 0 | 0 | 225 | 225 | [
"Dy",
"Se"
] |
mp-1208479 | mp-1208479 | Tb3Fe2Si3 | # generated using pymatgen
data_Tb3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69838455
_cell_length_b 5.69838455
_cell_length_c 13.66019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.95920845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Fe2Si3
_chemical_formula_sum 'Tb6 Fe4 Si6'
_cell_volume 297.03962480
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63682600 0.36317400 0.25000000 1
Tb Tb1 1 0.36317400 0.63682600 0.75000000 1
Tb Tb2 1 0.92120300 0.07879700 0.11280800 1
Tb Tb3 1 0.07879700 0.92120300 0.88719200 1
Tb Tb4 1 0.07879700 0.92120300 0.61280800 1
Tb Tb5 1 0.92120300 0.07879700 0.38719200 1
Fe Fe6 1 0.78471200 0.21528800 0.58008400 1
Fe Fe7 1 0.21528800 0.78471200 0.41991600 1
Fe Fe8 1 0.21528800 0.78471200 0.08008400 1
Fe Fe9 1 0.78471200 0.21528800 0.91991600 1
Si Si10 1 0.32569700 0.67430300 0.25000000 1
Si Si11 1 0.67430300 0.32569700 0.75000000 1
Si Si12 1 0.62619400 0.37380600 0.03939600 1
Si Si13 1 0.37380600 0.62619400 0.96060400 1
Si Si14 1 0.37380600 0.62619400 0.53939600 1
Si Si15 1 0.62619400 0.37380600 0.46060400 1
| # generated using pymatgen
data_Tb3Fe2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08802400
_cell_length_b 10.63834600
_cell_length_c 13.66019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Fe2Si3
_chemical_formula_sum 'Tb12 Fe8 Si12'
_cell_volume 594.07924997
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.36317400 0.75000000 1.0
Tb Tb1 1 0.50000000 0.13682600 0.25000000 1.0
Tb Tb2 1 0.00000000 0.07879700 0.61280800 1.0
Tb Tb3 1 0.50000000 0.42120300 0.38719200 1.0
Tb Tb4 1 0.50000000 0.42120300 0.11280800 1.0
Tb Tb5 1 0.00000000 0.07879700 0.88719200 1.0
Tb Tb6 1 0.50000000 0.86317400 0.75000000 1.0
Tb Tb7 1 0.00000000 0.63682600 0.25000000 1.0
Tb Tb8 1 0.50000000 0.57879700 0.61280800 1.0
Tb Tb9 1 0.00000000 0.92120300 0.38719200 1.0
Tb Tb10 1 0.00000000 0.92120300 0.11280800 1.0
Tb Tb11 1 0.50000000 0.57879700 0.88719200 1.0
Fe Fe12 1 0.00000000 0.21528800 0.08008400 1.0
Fe Fe13 1 0.50000000 0.28471200 0.91991600 1.0
Fe Fe14 1 0.50000000 0.28471200 0.58008400 1.0
Fe Fe15 1 0.00000000 0.21528800 0.41991600 1.0
Fe Fe16 1 0.50000000 0.71528800 0.08008400 1.0
Fe Fe17 1 0.00000000 0.78471200 0.91991600 1.0
Fe Fe18 1 0.00000000 0.78471200 0.58008400 1.0
Fe Fe19 1 0.50000000 0.71528800 0.41991600 1.0
Si Si20 1 0.50000000 0.17430300 0.75000000 1.0
Si Si21 1 0.00000000 0.32569700 0.25000000 1.0
Si Si22 1 0.00000000 0.37380600 0.53939600 1.0
Si Si23 1 0.50000000 0.12619400 0.46060400 1.0
Si Si24 1 0.50000000 0.12619400 0.03939600 1.0
Si Si25 1 0.00000000 0.37380600 0.96060400 1.0
Si Si26 1 0.00000000 0.67430300 0.75000000 1.0
Si Si27 1 0.50000000 0.82569700 0.25000000 1.0
Si Si28 1 0.50000000 0.87380600 0.53939600 1.0
Si Si29 1 0.00000000 0.62619400 0.46060400 1.0
Si Si30 1 0.00000000 0.62619400 0.03939600 1.0
Si Si31 1 0.50000000 0.87380600 0.96060400 1.0
| [
[
-3.3743906971875687e-18,
3.8635706713714417,
10.24514475
],
[
2.0440120006132405,
1.4556023302358343,
3.415048250000001
],
[
2.2475106570538375e-16,
0.8382697500152966,
12.119213948056
],
[
2.044012000613241,
4.480903251591979,
1.5409790519440016
],
... | [
[
4.088024001226482,
0,
1.1580429496733582e-15
],
[
-2.044012000613241,
5.319173001607276,
3.4892541997341156e-16
],
[
0,
0,
13.660193
]
] | [
65,
65,
65,
65,
65,
65,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.616747 | 0 | 0.036405 | 63 | 63 | [
"Fe",
"Si",
"Tb"
] |
mp-1094351 | mp-1094351 | MgTi2 | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61428623
_cell_length_b 5.61428623
_cell_length_c 7.43590490
_cell_angle_alpha 74.91431116
_cell_angle_beta 74.91431116
_cell_angle_gamma 29.93882671
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2
_chemical_formula_sum 'Mg2 Ti4'
_cell_volume 112.64894885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63460200 0.63460200 0.47805300 1
Mg Mg1 1 0.36539800 0.36539800 0.52194700 1
Ti Ti2 1 0.30702000 0.30702000 0.12853600 1
Ti Ti3 1 0.03727400 0.03727400 0.16351300 1
Ti Ti4 1 0.96272600 0.96272600 0.83648700 1
Ti Ti5 1 0.69298000 0.69298000 0.87146400 1
| # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84751801
_cell_length_b 2.90037800
_cell_length_c 7.43590490
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.62892029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2
_chemical_formula_sum 'Mg4 Ti8'
_cell_volume 225.29789799
_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 0.63460200 0.00000000 0.52194700 1.0
Mg Mg1 1 0.86539800 0.50000000 0.47805300 1.0
Mg Mg2 1 0.13460200 0.50000000 0.52194700 1.0
Mg Mg3 1 0.36539800 0.00000000 0.47805300 1.0
Ti Ti4 1 0.80702000 0.50000000 0.87146400 1.0
Ti Ti5 1 0.53727400 0.50000000 0.83648700 1.0
Ti Ti6 1 0.96272600 0.00000000 0.16351300 1.0
Ti Ti7 1 0.69298000 0.00000000 0.12853600 1.0
Ti Ti8 1 0.30702000 0.00000000 0.87146400 1.0
Ti Ti9 1 0.03727400 0.00000000 0.83648700 1.0
Ti Ti10 1 0.46272600 0.50000000 0.16351300 1.0
Ti Ti11 1 0.19298000 0.50000000 0.12853600 1.0
| [
[
-1.2135005842075928e-15,
3.817111766093112,
2.4869226969071003
],
[
1.450189000929623,
1.4061129999060347,
3.487789273393504
],
[
1.450189000929623,
2.015955830685031,
0.39181944907962135
],
[
1.4501890009296223,
4.833843806143443,
-0.13639680126246573
... | [
[
2.9003780018592473,
0,
1.7759693181471616e-16
],
[
-1.4501890009296252,
5.223224765999148,
-1.4611929296993964
],
[
0,
0,
7.4359049
]
] | [
12,
12,
22,
22,
22,
22
] | [
1,
1,
1
] | 0.061732 | 0 | 0.068571 | 12 | 12 | [
"Mg",
"Ti"
] |
mp-27827 | mp-27827 | Rb2TiCl6 | # generated using pymatgen
data_Rb2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24614321
_cell_length_b 7.24614321
_cell_length_c 7.24614321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TiCl6
_chemical_formula_sum 'Rb2 Ti1 Cl6'
_cell_volume 269.03311547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76940500 0.23059500 0.76940500 1
Cl Cl4 1 0.23059500 0.23059500 0.76940500 1
Cl Cl5 1 0.76940500 0.76940500 0.23059500 1
Cl Cl6 1 0.23059500 0.76940500 0.23059500 1
Cl Cl7 1 0.23059500 0.76940500 0.76940500 1
Cl Cl8 1 0.76940500 0.23059500 0.23059500 1
| # generated using pymatgen
data_Rb2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24759400
_cell_length_b 10.24759400
_cell_length_c 10.24759400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TiCl6
_chemical_formula_sum 'Rb8 Ti4 Cl24'
_cell_volume 1076.13246265
_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
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.26940500 1.0
Cl Cl13 1 0.73059500 0.50000000 0.00000000 1.0
Cl Cl14 1 0.76940500 0.00000000 0.00000000 1.0
Cl Cl15 1 0.00000000 0.50000000 0.73059500 1.0
Cl Cl16 1 0.00000000 0.76940500 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23059500 0.00000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.76940500 1.0
Cl Cl19 1 0.73059500 0.00000000 0.50000000 1.0
Cl Cl20 1 0.76940500 0.50000000 0.50000000 1.0
Cl Cl21 1 0.00000000 0.00000000 0.23059500 1.0
Cl Cl22 1 0.00000000 0.26940500 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73059500 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.76940500 1.0
Cl Cl25 1 0.23059500 0.50000000 0.50000000 1.0
Cl Cl26 1 0.26940500 0.00000000 0.50000000 1.0
Cl Cl27 1 0.50000000 0.50000000 0.23059500 1.0
Cl Cl28 1 0.50000000 0.76940500 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23059500 0.50000000 1.0
Cl Cl30 1 0.50000000 0.00000000 0.26940500 1.0
Cl Cl31 1 0.23059500 0.00000000 0.00000000 1.0
Cl Cl32 1 0.26940500 0.50000000 0.00000000 1.0
Cl Cl33 1 0.50000000 0.00000000 0.73059500 1.0
Cl Cl34 1 0.50000000 0.26940500 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73059500 0.00000000 1.0
| [
[
2.0917813664400393,
1.4791127889694147,
3.623071605000001
],
[
6.275344099320119,
4.437338366908244,
10.869214815
],
[
0,
0,
0
],
[
5.310635450931637,
1.3643040542896094,
5.29399599850995
],
[
1.9294172967769632,
1.3643040542896094,
7.246... | [
[
6.27534409932012,
0,
3.6230716049999994
],
[
2.0917813664400384,
5.916451155877659,
3.623071604999999
],
[
0,
0,
7.24614321
]
] | [
37,
37,
22,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.212139 | 2.1834 | 0 | 225 | 225 | [
"Rb",
"Ti",
"Cl"
] |
mp-30028 | mp-30028 | YSi2Rh3 | # generated using pymatgen
data_YSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53082616
_cell_length_b 5.53082616
_cell_length_c 3.68314500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000187
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi2Rh3
_chemical_formula_sum 'Y1 Si2 Rh3'
_cell_volume 97.57295466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1
Rh Rh4 1 0.50000000 0.50000000 0.50000000 1
Rh Rh5 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_YSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53082616
_cell_length_b 5.53082616
_cell_length_c 3.68314500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi2Rh3
_chemical_formula_sum 'Y1 Si2 Rh3'
_cell_volume 97.57295663
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.00000000 1.0
Si Si2 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh5 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
6.112738559353529e-16,
1.5966119560729768,
2.765413132109675
],
[
1.2225477118707055e-15,
3.193223912145953,
1.0421934920737678e-7
],
[
1.8415725000000018,
4.78983586821893,
1.5632902350404265e-7
],
[
1.841572500000001,
2.3949179... | [
[
3.683145,
0,
2.255275867522789e-16
],
[
1.8338215678060583e-15,
4.78983586821893,
-2.7654129236709766
],
[
0,
0,
5.53082616
]
] | [
39,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -1.021207 | 0 | 0.040146 | 191 | 191 | [
"Y",
"Si",
"Rh"
] |
mp-1002122 | mp-1002122 | HfIr | # generated using pymatgen
data_HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28496100
_cell_length_b 3.28496100
_cell_length_c 3.28496100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIr
_chemical_formula_sum 'Hf1 Ir1'
_cell_volume 35.44791157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28496100
_cell_length_b 3.28496100
_cell_length_c 3.28496100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIr
_chemical_formula_sum 'Hf1 Ir1'
_cell_volume 35.44791157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.6424805,
1.6424805,
1.6424805000000002
]
] | [
[
3.284961,
0,
2.0114584869869442e-16
],
[
-2.0114584869869442e-16,
3.284961,
2.0114584869869442e-16
],
[
0,
0,
3.284961
]
] | [
72,
77
] | [
1,
1,
1
] | -0.905561 | 0 | 0.042428 | 221 | 221 | [
"Hf",
"Ir"
] |
mp-865359 | mp-865359 | Tm2MgIn | # generated using pymatgen
data_Tm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25120406
_cell_length_b 5.25120406
_cell_length_c 5.25120406
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgIn
_chemical_formula_sum 'Tm2 Mg1 In1'
_cell_volume 102.39097713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Tm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42632400
_cell_length_b 7.42632400
_cell_length_c 7.42632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgIn
_chemical_formula_sum 'Tm8 Mg4 In4'
_cell_volume 409.56390859
_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 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.547676116415983,
3.2156926205578458,
7.87680609
],
[
1.515892038805328,
1.0718975401859494,
2.6256020300000005
],
[
0,
0,
0
],
[
3.0317840776106553,
2.1437950803718975,
5.25120406
]
] | [
[
4.547676116415984,
0,
2.6256020299999996
],
[
1.515892038805327,
4.287590160743794,
2.6256020299999996
],
[
0,
0,
5.25120406
]
] | [
69,
69,
12,
49
] | [
1,
1,
1
] | -0.28415 | 0 | 0 | 225 | 225 | [
"In",
"Mg",
"Tm"
] |
mp-1183800 | mp-1183800 | DyErAg2 | # generated using pymatgen
data_DyErAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12763008
_cell_length_b 5.12763008
_cell_length_c 5.12763008
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyErAg2
_chemical_formula_sum 'Dy1 Er1 Ag2'
_cell_volume 95.33120036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_DyErAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25156400
_cell_length_b 7.25156400
_cell_length_c 7.25156400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyErAg2
_chemical_formula_sum 'Dy4 Er4 Ag8'
_cell_volume 381.32480177
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.50000000 0.50000000 1.0
Er Er6 1 0.50000000 0.00000000 0.50000000 1.0
Er Er7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.960438606992822,
2.093346214291081,
5.127630079999999
],
[
0,
0,
0
],
[
1.480219303496411,
1.0466731071455406,
2.56381504
],
[
4.440657910489233,
3.140019321436622,
7.691445119999999
]
] | [
[
4.440657910489234,
0,
2.5638150399999997
],
[
1.4802193034964102,
4.1866924285821625,
2.5638150399999993
],
[
0,
0,
5.127630079999999
]
] | [
66,
68,
47,
47
] | [
1,
1,
1
] | -0.334152 | 0 | 0.006073 | 225 | 225 | [
"Ag",
"Dy",
"Er"
] |
mp-1188501 | mp-1188501 | Mn3Ga4Ni9 | # generated using pymatgen
data_Mn3Ga4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29345100
_cell_length_b 5.29345100
_cell_length_c 6.77028700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ga4Ni9
_chemical_formula_sum 'Mn3 Ga4 Ni9'
_cell_volume 189.70766294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1
Ni Ni7 1 0.24774600 0.24774600 0.25035100 1
Ni Ni8 1 0.24774600 0.75225400 0.74964900 1
Ni Ni9 1 0.75225400 0.24774600 0.74964900 1
Ni Ni10 1 0.75225400 0.75225400 0.25035100 1
Ni Ni11 1 0.24774600 0.24774600 0.74964900 1
Ni Ni12 1 0.24774600 0.75225400 0.25035100 1
Ni Ni13 1 0.75225400 0.24774600 0.25035100 1
Ni Ni14 1 0.75225400 0.75225400 0.74964900 1
Ni Ni15 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Mn3Ga4Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29345100
_cell_length_b 5.29345100
_cell_length_c 6.77028700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ga4Ni9
_chemical_formula_sum 'Mn3 Ga4 Ni9'
_cell_volume 189.70766294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.24774600 0.24774600 0.25035100 1.0
Ni Ni8 1 0.24774600 0.75225400 0.74964900 1.0
Ni Ni9 1 0.75225400 0.24774600 0.74964900 1.0
Ni Ni10 1 0.75225400 0.75225400 0.25035100 1.0
Ni Ni11 1 0.24774600 0.24774600 0.74964900 1.0
Ni Ni12 1 0.24774600 0.75225400 0.25035100 1.0
Ni Ni13 1 0.75225400 0.24774600 0.25035100 1.0
Ni Ni14 1 0.75225400 0.75225400 0.74964900 1.0
Ni Ni15 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.6467255,
0,
1.620651955898339e-16
],
[
0,
0,
3.3851435
],
[
-1.620651955898339e-16,
2.6467255,
1.620651955898339e-16
],
[
0,
0,
0
],
[
-1.620651955898339e-16,
2.6467255,
3.3851435
],
[
2.6467255,
0,
3.3851435
],
[
... | [
[
5.293451,
0,
3.241303911796678e-16
],
[
-3.241303911796678e-16,
5.293451,
3.241303911796678e-16
],
[
0,
0,
6.770287
]
] | [
25,
25,
25,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.281533 | 0 | 0.012441 | 123 | 123 | [
"Ga",
"Mn",
"Ni"
] |
mp-1080464 | mp-1080464 | Ba3(CdAs2)2 | # generated using pymatgen
data_Ba3(CdAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94727892
_cell_length_b 8.94727892
_cell_length_c 7.41637435
_cell_angle_alpha 68.66747690
_cell_angle_beta 68.66747690
_cell_angle_gamma 30.24637190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(CdAs2)2
_chemical_formula_sum 'Ba3 Cd2 As4'
_cell_volume 277.01637996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14154300 0.14154300 0.42204600 1
Ba Ba1 1 0.85845700 0.85845700 0.57795400 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.33046800 0.33046800 0.97080300 1
Cd Cd4 1 0.66953200 0.66953200 0.02919700 1
As As5 1 0.20720100 0.20720100 0.80732000 1
As As6 1 0.79279900 0.79279900 0.19268000 1
As As7 1 0.49472100 0.49472100 0.67434200 1
As As8 1 0.50527900 0.50527900 0.32565800 1
| # generated using pymatgen
data_Ba3(CdAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.27481800
_cell_length_b 4.66860400
_cell_length_c 7.41637435
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.13751040
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(CdAs2)2
_chemical_formula_sum 'Ba6 Cd4 As8'
_cell_volume 554.03275991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85845700 0.00000000 0.42204600 1.0
Ba Ba1 1 0.64154300 0.50000000 0.57795400 1.0
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.35845700 0.50000000 0.42204600 1.0
Ba Ba4 1 0.14154300 0.00000000 0.57795400 1.0
Ba Ba5 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd6 1 0.66953200 0.00000000 0.97080300 1.0
Cd Cd7 1 0.83046800 0.50000000 0.02919700 1.0
Cd Cd8 1 0.16953200 0.50000000 0.97080300 1.0
Cd Cd9 1 0.33046800 0.00000000 0.02919700 1.0
As As10 1 0.79279900 0.00000000 0.80732000 1.0
As As11 1 0.70720100 0.50000000 0.19268000 1.0
As As12 1 0.50527900 0.00000000 0.67434200 1.0
As As13 1 0.99472100 0.50000000 0.32565800 1.0
As As14 1 0.29279900 0.50000000 0.80732000 1.0
As As15 1 0.20720100 0.00000000 0.19268000 1.0
As As16 1 0.00527900 0.50000000 0.67434200 1.0
As As17 1 0.49472100 0.00000000 0.32565800 1.0
| [
[
3.5612685711245384,
2.89931041364001,
4.230164790257398
],
[
0.2165198156192551,
3.9703445851990034,
0.8011689164956987
],
[
0,
0,
0
],
[
2.3096849499812704,
6.669081681837911,
-0.4009581893519921
],
[
1.4681034367625234,
0.20057331700110248,... | [
[
4.506916859687009,
0,
-1.2180163101422292
],
[
-0.7291284729432154,
6.869654998839013,
-2.6979289031046716
],
[
0,
0,
8.94727892
]
] | [
56,
56,
56,
48,
48,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.842184 | 0 | 0 | 12 | 12 | [
"As",
"Ba",
"Cd"
] |
mp-1228801 | mp-1228801 | AsPOs | # generated using pymatgen
data_AsPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00104300
_cell_length_b 5.31028162
_cell_length_c 6.10350570
_cell_angle_alpha 92.04017156
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPOs
_chemical_formula_sum 'As2 P2 Os2'
_cell_volume 97.20615054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.50000000 0.67111600 0.13663400 1
As As1 1 0.50000000 0.32888400 0.86336600 1
P P2 1 0.00000000 0.16503400 0.37179200 1
P P3 1 0.00000000 0.83496600 0.62820800 1
Os Os4 1 0.50000000 0.50000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_AsPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31028162
_cell_length_b 3.00104300
_cell_length_c 6.10350570
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.04017156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPOs
_chemical_formula_sum 'As2 P2 Os2'
_cell_volume 97.20615058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.32888400 0.50000000 0.86336600 1.0
As As1 1 0.67111600 0.50000000 0.13663400 1.0
P P2 1 0.83496600 0.00000000 0.62820800 1.0
P P3 1 0.16503400 0.00000000 0.37179200 1.0
Os Os4 1 0.50000000 0.50000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.5005214999999998,
3.5615559017114147,
0.7070739190013944
],
[
1.5005215,
1.7453595968185185,
5.207384762580917
],
[
-5.362859936364999e-17,
0.8758214923843889,
2.238035405576855
],
[
-2.713262545673581e-16,
4.4310940061455435,
3.676423276005456
],
... | [
[
3.001043,
0,
1.8376088520267852e-16
],
[
-3.2495485393100813e-16,
5.306915498529933,
-0.18904701841768898
],
[
0,
0,
6.1035057
]
] | [
33,
33,
15,
15,
76,
76
] | [
1,
1,
1
] | -0.323578 | 0.7611 | 0.046267 | 10 | 10 | [
"As",
"Os",
"P"
] |
mp-24227 | mp-24227 | H8Pt(NCl3)2 | # generated using pymatgen
data_H8Pt(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07964502
_cell_length_b 7.07964502
_cell_length_c 7.07964502
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H8Pt(NCl3)2
_chemical_formula_sum 'H8 Pt1 N2 Cl6'
_cell_volume 250.91085397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.69044900 0.92865200 0.69044900 1
H H1 1 0.30955100 0.30955100 0.30955100 1
H H2 1 0.07134800 0.30955100 0.30955100 1
H H3 1 0.30955100 0.30955100 0.07134800 1
H H4 1 0.92865200 0.69044900 0.69044900 1
H H5 1 0.69044900 0.69044900 0.92865200 1
H H6 1 0.69044900 0.69044900 0.69044900 1
H H7 1 0.30955100 0.07134800 0.30955100 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.75000000 0.75000000 0.75000000 1
N N10 1 0.25000000 0.25000000 0.25000000 1
Cl Cl11 1 0.76490900 0.76490900 0.23509100 1
Cl Cl12 1 0.76490900 0.23509100 0.76490900 1
Cl Cl13 1 0.23509100 0.76490900 0.23509100 1
Cl Cl14 1 0.23509100 0.76490900 0.76490900 1
Cl Cl15 1 0.76490900 0.23509100 0.23509100 1
Cl Cl16 1 0.23509100 0.23509100 0.76490900 1
| # generated using pymatgen
data_H8Pt(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01213000
_cell_length_b 10.01213000
_cell_length_c 10.01213000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H8Pt(NCl3)2
_chemical_formula_sum 'H32 Pt4 N8 Cl24'
_cell_volume 1003.64341712
_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
H H0 1 0.80955067 0.30955067 0.19044933 1.0
H H1 1 0.80955067 0.30955067 0.80955067 1.0
H H2 1 0.69044933 0.30955067 0.69044933 1.0
H H3 1 0.80955067 0.19044933 0.69044933 1.0
H H4 1 0.80955067 0.19044933 0.30955067 1.0
H H5 1 0.69044933 0.30955067 0.30955067 1.0
H H6 1 0.69044933 0.19044933 0.19044933 1.0
H H7 1 0.69044933 0.19044933 0.80955067 1.0
H H8 1 0.80955067 0.80955067 0.69044933 1.0
H H9 1 0.80955067 0.80955067 0.30955067 1.0
H H10 1 0.69044933 0.80955067 0.19044933 1.0
H H11 1 0.80955067 0.69044933 0.19044933 1.0
H H12 1 0.80955067 0.69044933 0.80955067 1.0
H H13 1 0.69044933 0.80955067 0.80955067 1.0
H H14 1 0.69044933 0.69044933 0.69044933 1.0
H H15 1 0.69044933 0.69044933 0.30955067 1.0
H H16 1 0.30955067 0.30955067 0.69044933 1.0
H H17 1 0.30955067 0.30955067 0.30955067 1.0
H H18 1 0.19044933 0.30955067 0.19044933 1.0
H H19 1 0.30955067 0.19044933 0.19044933 1.0
H H20 1 0.30955067 0.19044933 0.80955067 1.0
H H21 1 0.19044933 0.30955067 0.80955067 1.0
H H22 1 0.19044933 0.19044933 0.69044933 1.0
H H23 1 0.19044933 0.19044933 0.30955067 1.0
H H24 1 0.30955067 0.80955067 0.19044933 1.0
H H25 1 0.30955067 0.80955067 0.80955067 1.0
H H26 1 0.19044933 0.80955067 0.69044933 1.0
H H27 1 0.30955067 0.69044933 0.69044933 1.0
H H28 1 0.30955067 0.69044933 0.30955067 1.0
H H29 1 0.19044933 0.80955067 0.30955067 1.0
H H30 1 0.19044933 0.69044933 0.19044933 1.0
H H31 1 0.19044933 0.69044933 0.80955067 1.0
Pt Pt32 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt33 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt34 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt35 1 0.50000000 0.50000000 0.00000000 1.0
N N36 1 0.75000000 0.25000000 0.25000000 1.0
N N37 1 0.75000000 0.25000000 0.75000000 1.0
N N38 1 0.75000000 0.75000000 0.75000000 1.0
N N39 1 0.75000000 0.75000000 0.25000000 1.0
N N40 1 0.25000000 0.25000000 0.75000000 1.0
N N41 1 0.25000000 0.25000000 0.25000000 1.0
N N42 1 0.25000000 0.75000000 0.25000000 1.0
N N43 1 0.25000000 0.75000000 0.75000000 1.0
Cl Cl44 1 0.76490900 0.00000000 0.00000000 1.0
Cl Cl45 1 0.00000000 0.50000000 0.26490900 1.0
Cl Cl46 1 0.00000000 0.50000000 0.73509100 1.0
Cl Cl47 1 0.00000000 0.76490900 0.00000000 1.0
Cl Cl48 1 0.00000000 0.23509100 0.00000000 1.0
Cl Cl49 1 0.73509100 0.50000000 0.00000000 1.0
Cl Cl50 1 0.76490900 0.50000000 0.50000000 1.0
Cl Cl51 1 0.00000000 0.00000000 0.76490900 1.0
Cl Cl52 1 0.00000000 0.00000000 0.23509100 1.0
Cl Cl53 1 0.00000000 0.26490900 0.50000000 1.0
Cl Cl54 1 0.00000000 0.73509100 0.50000000 1.0
Cl Cl55 1 0.73509100 0.00000000 0.50000000 1.0
Cl Cl56 1 0.26490900 0.00000000 0.50000000 1.0
Cl Cl57 1 0.50000000 0.50000000 0.76490900 1.0
Cl Cl58 1 0.50000000 0.50000000 0.23509100 1.0
Cl Cl59 1 0.50000000 0.76490900 0.50000000 1.0
Cl Cl60 1 0.50000000 0.23509100 0.50000000 1.0
Cl Cl61 1 0.23509100 0.50000000 0.50000000 1.0
Cl Cl62 1 0.26490900 0.50000000 0.00000000 1.0
Cl Cl63 1 0.50000000 0.00000000 0.26490900 1.0
Cl Cl64 1 0.50000000 0.00000000 0.73509100 1.0
Cl Cl65 1 0.50000000 0.26490900 0.00000000 1.0
Cl Cl66 1 0.50000000 0.73509100 0.00000000 1.0
Cl Cl67 1 0.23509100 0.00000000 0.00000000 1.0
| [
[
2.5305330262548957,
1.7893613982608183,
4.38301885134953
],
[
7.104795793846666,
3.9911445547511835,
10.619467530000001
],
[
5.644336889873089,
3.9911445547511835,
11.46266387134953
],
[
6.131156524530947,
5.368078414276501,
10.61946753
],
[
2.53... | [
[
6.13115243709599,
0,
3.539822510000001
],
[
2.0437174790319967,
5.7805059530120015,
3.5398225100000005
],
[
0,
0,
7.079645019999999
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
78,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.850766 | 1.896 | 0 | 225 | 225 | [
"Cl",
"H",
"N",
"Pt"
] |
mp-753881 | mp-753881 | LiAg2F6 | # generated using pymatgen
data_LiAg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91988500
_cell_length_b 4.91988500
_cell_length_c 10.23238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg2F6
_chemical_formula_sum 'Li2 Ag4 F12'
_cell_volume 247.67752861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75220400 1
Li Li1 1 0.00000000 0.50000000 0.24779600 1
Ag Ag2 1 0.50000000 0.00000000 0.41498600 1
Ag Ag3 1 0.50000000 0.00000000 0.08333700 1
Ag Ag4 1 0.00000000 0.50000000 0.58501400 1
Ag Ag5 1 0.00000000 0.50000000 0.91666300 1
F F6 1 0.69579600 0.80420400 0.92056500 1
F F7 1 0.69838300 0.80161700 0.58143600 1
F F8 1 0.70123400 0.79876600 0.24712700 1
F F9 1 0.79876600 0.29876600 0.75287300 1
F F10 1 0.80161700 0.30161700 0.41856400 1
F F11 1 0.80420400 0.30420400 0.07943500 1
F F12 1 0.19579600 0.69579600 0.07943500 1
F F13 1 0.19838300 0.69838300 0.41856400 1
F F14 1 0.20123400 0.70123400 0.75287300 1
F F15 1 0.29876600 0.20123400 0.24712700 1
F F16 1 0.30161700 0.19838300 0.58143600 1
F F17 1 0.30420400 0.19579600 0.92056500 1
| # generated using pymatgen
data_LiAg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91988500
_cell_length_b 4.91988500
_cell_length_c 10.23238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg2F6
_chemical_formula_sum 'Li2 Ag4 F12'
_cell_volume 247.67752861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75220400 1.0
Li Li1 1 0.00000000 0.50000000 0.24779600 1.0
Ag Ag2 1 0.50000000 0.00000000 0.41498600 1.0
Ag Ag3 1 0.50000000 0.00000000 0.08333700 1.0
Ag Ag4 1 0.00000000 0.50000000 0.58501400 1.0
Ag Ag5 1 0.00000000 0.50000000 0.91666300 1.0
F F6 1 0.69579600 0.80420400 0.92056500 1.0
F F7 1 0.69838300 0.80161700 0.58143600 1.0
F F8 1 0.70123400 0.79876600 0.24712700 1.0
F F9 1 0.79876600 0.29876600 0.75287300 1.0
F F10 1 0.80161700 0.30161700 0.41856400 1.0
F F11 1 0.80420400 0.30420400 0.07943500 1.0
F F12 1 0.19579600 0.69579600 0.07943500 1.0
F F13 1 0.19838300 0.69838300 0.41856400 1.0
F F14 1 0.20123400 0.70123400 0.75287300 1.0
F F15 1 0.29876600 0.20123400 0.24712700 1.0
F F16 1 0.30161700 0.19838300 0.58143600 1.0
F F17 1 0.30420400 0.19579600 0.92056500 1.0
| [
[
2.4599425,
0,
7.696837917724
],
[
-1.506280354355769e-16,
2.4599425,
2.535543082276
],
[
2.4599425,
0,
4.246294861666001
],
[
2.4599425,
0,
0.8527359353970001
],
[
-1.506280354355769e-16,
2.4599425,
5.9860861383340005
],
[
-1.5062... | [
[
4.919885,
0,
3.012560708711538e-16
],
[
-3.012560708711538e-16,
4.919885,
3.012560708711538e-16
],
[
0,
0,
10.232381
]
] | [
3,
3,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.762614 | 0 | 0.042309 | 113 | 113 | [
"Ag",
"F",
"Li"
] |
mp-1217386 | mp-1217386 | Th3(SbAs)2 | # generated using pymatgen
data_Th3(SbAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94968539
_cell_length_b 7.94968539
_cell_length_c 7.94968539
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3(SbAs)2
_chemical_formula_sum 'Th6 Sb4 As4'
_cell_volume 386.74787351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.39009300 0.64009300 1
Th Th1 1 0.25000000 0.10990700 0.85990700 1
Th Th2 1 0.10990700 0.85990700 0.25000000 1
Th Th3 1 0.39009300 0.64009300 0.75000000 1
Th Th4 1 0.64009300 0.75000000 0.39009300 1
Th Th5 1 0.85990700 0.25000000 0.10990700 1
Sb Sb6 1 0.17003400 0.50000000 0.00000000 1
Sb Sb7 1 0.32996600 0.32996600 0.32996600 1
Sb Sb8 1 0.00000000 0.17003400 0.50000000 1
Sb Sb9 1 0.50000000 0.00000000 0.17003400 1
As As10 1 0.84887100 0.84887100 0.84887100 1
As As11 1 0.65112900 0.50000000 0.00000000 1
As As12 1 0.00000000 0.65112900 0.50000000 1
As As13 1 0.50000000 0.00000000 0.65112900 1
| # generated using pymatgen
data_Th3(SbAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17950600
_cell_length_b 9.17950600
_cell_length_c 9.17950600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3(SbAs)2
_chemical_formula_sum 'Th12 Sb8 As8'
_cell_volume 773.49574710
_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 0.50000000 0.25000000 0.14009300 1.0
Th Th1 1 0.50000000 0.75000000 0.35990700 1.0
Th Th2 1 0.75000000 0.35990700 0.50000000 1.0
Th Th3 1 0.25000000 0.14009300 0.50000000 1.0
Th Th4 1 0.14009300 0.50000000 0.25000000 1.0
Th Th5 1 0.35990700 0.50000000 0.75000000 1.0
Th Th6 1 0.00000000 0.75000000 0.64009300 1.0
Th Th7 1 0.00000000 0.25000000 0.85990700 1.0
Th Th8 1 0.25000000 0.85990700 0.00000000 1.0
Th Th9 1 0.75000000 0.64009300 0.00000000 1.0
Th Th10 1 0.64009300 0.00000000 0.75000000 1.0
Th Th11 1 0.85990700 0.00000000 0.25000000 1.0
Sb Sb12 1 0.83501700 0.33501700 0.16498300 1.0
Sb Sb13 1 0.16498300 0.16498300 0.16498300 1.0
Sb Sb14 1 0.16498300 0.83501700 0.33501700 1.0
Sb Sb15 1 0.33501700 0.16498300 0.83501700 1.0
Sb Sb16 1 0.33501700 0.83501700 0.66498300 1.0
Sb Sb17 1 0.66498300 0.66498300 0.66498300 1.0
Sb Sb18 1 0.66498300 0.33501700 0.83501700 1.0
Sb Sb19 1 0.83501700 0.66498300 0.33501700 1.0
As As20 1 0.42443550 0.42443550 0.42443550 1.0
As As21 1 0.07556450 0.57556450 0.92443550 1.0
As As22 1 0.92443550 0.07556450 0.57556450 1.0
As As23 1 0.57556450 0.92443550 0.07556450 1.0
As As24 1 0.92443550 0.92443550 0.92443550 1.0
As As25 1 0.57556450 0.07556450 0.42443550 1.0
As As26 1 0.42443550 0.57556450 0.07556450 1.0
As As27 1 0.07556450 0.42443550 0.57556450 1.0
| [
[
-0.1131225672528153,
4.868168205154674,
-2.0674110818764477
],
[
0.11312256725281272,
1.6227227350515592,
2.0674110818764473
],
[
3.3356392120108254,
3.958839820668362,
3.232379177582944
],
[
-1.4618803957911597,
5.777496589640986,
2.0674110821233365
]... | [
[
7.495035264878672,
0,
-2.6498951311748815
],
[
-3.7475176324393376,
6.490890940206231,
-2.6498951294125597
],
[
0,
0,
7.949685390000001
]
] | [
90,
90,
90,
90,
90,
90,
51,
51,
51,
51,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.149419 | 0 | 0.039455 | 199 | 199 | [
"As",
"Sb",
"Th"
] |
mp-1220665 | mp-1220665 | Nd2Mn3FeGe4 | # generated using pymatgen
data_Nd2Mn3FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02397200
_cell_length_b 4.02397200
_cell_length_c 10.82745100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Mn3FeGe4
_chemical_formula_sum 'Nd2 Mn3 Fe1 Ge4'
_cell_volume 175.32188331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.75258000 1
Nd Nd1 1 0.00000000 0.50000000 0.24742000 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.00000000 0.50000000 0.87792700 1
Ge Ge7 1 0.50000000 0.00000000 0.37344500 1
Ge Ge8 1 0.50000000 0.00000000 0.12207300 1
Ge Ge9 1 0.00000000 0.50000000 0.62655500 1
| # generated using pymatgen
data_Nd2Mn3FeGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02397200
_cell_length_b 4.02397200
_cell_length_c 10.82745100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Mn3FeGe4
_chemical_formula_sum 'Nd2 Mn3 Fe1 Ge4'
_cell_volume 175.32188331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.75258000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.24742000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.87792700 1.0
Ge Ge7 1 0.50000000 0.00000000 0.37344500 1.0
Ge Ge8 1 0.50000000 0.00000000 0.12207300 1.0
Ge Ge9 1 0.00000000 0.50000000 0.62655500 1.0
| [
[
2.011986,
0,
8.14852307358
],
[
-1.231986107414643e-16,
2.011986,
2.67892792642
],
[
0,
0,
5.4137255
],
[
0,
0,
0
],
[
2.011986,
2.011986,
5.4137255
],
[
2.011986,
2.011986,
2.463972214829286e-16
],
[
-1.2319861074... | [
[
4.023972,
0,
2.463972214829286e-16
],
[
-2.463972214829286e-16,
4.023972,
2.463972214829286e-16
],
[
0,
0,
10.827451
]
] | [
60,
60,
25,
25,
25,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.466516 | 0 | 0.001078 | 115 | 115 | [
"Fe",
"Ge",
"Mn",
"Nd"
] |
mp-9374 | mp-9374 | MnMoN2 | # generated using pymatgen
data_MnMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86448854
_cell_length_b 2.86448854
_cell_length_c 10.68461700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001246
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnMoN2
_chemical_formula_sum 'Mn2 Mo2 N4'
_cell_volume 75.92481010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.00000000 0.00000000 0.25000000 1
Mo Mo3 1 0.00000000 0.00000000 0.75000000 1
N N4 1 0.33333300 0.66666700 0.37858800 1
N N5 1 0.66666700 0.33333300 0.87858800 1
N N6 1 0.33333300 0.66666700 0.12141200 1
N N7 1 0.66666700 0.33333300 0.62141200 1
| # generated using pymatgen
data_MnMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86448854
_cell_length_b 2.86448854
_cell_length_c 10.68461700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnMoN2
_chemical_formula_sum 'Mn2 Mo2 N4'
_cell_volume 75.92481965
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.25000000 1.0
Mo Mo3 1 0.00000000 0.00000000 0.75000000 1.0
N N4 1 0.33333333 0.66666667 0.37858800 1.0
N N5 1 0.66666667 0.33333333 0.87858800 1.0
N N6 1 0.33333333 0.66666667 0.12141200 1.0
N N7 1 0.66666667 0.33333333 0.62141200 1.0
| [
[
0,
0,
5.3423085
],
[
0,
0,
0
],
[
0,
0,
8.013462749999999
],
[
0,
0,
2.671154250000001
],
[
1.432244000261369,
0.8269066667410162,
6.639549219204001
],
[
3.3808185878530194e-16,
1.6538133334820324,
1.2972407192039999
],
... | [
[
2.864488000522738,
0,
8.114434094403729e-16
],
[
-1.4322440002613686,
2.4807200002230485,
1.7539933608526373e-16
],
[
0,
0,
10.684617
]
] | [
25,
25,
42,
42,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.525688 | 0 | 0 | 194 | 194 | [
"Mn",
"Mo",
"N"
] |
mp-12608 | mp-12608 | CuPt7 | # generated using pymatgen
data_CuPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57122079
_cell_length_b 5.57122079
_cell_length_c 5.57122079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPt7
_chemical_formula_sum 'Cu1 Pt7'
_cell_volume 122.27456104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.00000000 1
Pt Pt4 1 0.00000000 0.50000000 0.50000000 1
Pt Pt5 1 0.50000000 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.00000000 0.50000000 1
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_CuPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87889600
_cell_length_b 7.87889600
_cell_length_c 7.87889600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPt7
_chemical_formula_sum 'Cu4 Pt28'
_cell_volume 489.09824419
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.75000000 0.75000000 0.00000000 1.0
Pt Pt6 1 0.75000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.75000000 0.00000000 0.25000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.00000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt12 1 0.75000000 0.25000000 0.50000000 1.0
Pt Pt13 1 0.75000000 0.50000000 0.25000000 1.0
Pt Pt14 1 0.75000000 0.50000000 0.75000000 1.0
Pt Pt15 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt16 1 0.00000000 0.75000000 0.75000000 1.0
Pt Pt17 1 0.00000000 0.75000000 0.25000000 1.0
Pt Pt18 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt19 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt20 1 0.25000000 0.00000000 0.25000000 1.0
Pt Pt21 1 0.25000000 0.00000000 0.75000000 1.0
Pt Pt22 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt23 1 0.50000000 0.25000000 0.75000000 1.0
Pt Pt24 1 0.50000000 0.25000000 0.25000000 1.0
Pt Pt25 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt26 1 0.25000000 0.25000000 0.00000000 1.0
Pt Pt27 1 0.25000000 0.50000000 0.75000000 1.0
Pt Pt28 1 0.25000000 0.50000000 0.25000000 1.0
Pt Pt29 1 0.25000000 0.75000000 0.00000000 1.0
Pt Pt30 1 0.50000000 0.75000000 0.25000000 1.0
Pt Pt31 1 0.50000000 0.75000000 0.75000000 1.0
| [
[
3.216545822821339,
2.2744413633142346,
5.57122079
],
[
0,
0,
0
],
[
2.4124093671160045,
5.36435845132652e-16,
6.9640259875
],
[
2.4124093671160045,
5.36435845132652e-16,
4.1784155925
],
[
0.8041364557053352,
2.2744413633142333,
1.39280519... | [
[
4.824818734232009,
0,
2.7856103950000004
],
[
1.6082729114106697,
4.548882726628465,
2.7856103950000004
],
[
0,
0,
5.57122079
]
] | [
29,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.043875 | 0 | 0 | 225 | 225 | [
"Cu",
"Pt"
] |
mp-982373 | mp-982373 | Pm3Zn | # generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03861290
_cell_length_b 6.03861290
_cell_length_c 6.03861290
_cell_angle_alpha 133.39465221
_cell_angle_beta 133.39465221
_cell_angle_gamma 68.03504667
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Zn
_chemical_formula_sum 'Pm3 Zn1'
_cell_volume 114.24657076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.50000000 1
Pm Pm1 1 0.25000000 0.75000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77761000
_cell_length_b 4.77761000
_cell_length_c 10.01040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Zn
_chemical_formula_sum 'Pm6 Zn2'
_cell_volume 228.49314170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.75000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.75000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm3 1 0.00000000 0.50000000 0.25000000 1.0
Pm Pm4 1 0.50000000 0.00000000 0.25000000 1.0
Pm Pm5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.08740458681696,
1.0779291544913554,
1.1293395240148014
],
[
0.486432919462051,
3.233787463474066,
1.1293395238183852
],
[
1.7869187531395052,
2.155858308982711,
-1.889966926083407
],
[
0,
0,
0
]
] | [
[
4.387890420494415,
0,
-1.88996692588699
],
[
-0.8140529142154035,
4.311716617965421,
-1.889966926279824
],
[
0,
0,
6.0386129
]
] | [
61,
61,
61,
30
] | [
1,
1,
1
] | -0.033751 | 0 | 0.073314 | 139 | 139 | [
"Pm",
"Zn"
] |
mp-1228484 | mp-1228484 | Ba2La2Ni(WO6)2 | # generated using pymatgen
data_Ba2La2Ni(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72325925
_cell_length_b 5.72376889
_cell_length_c 9.85103840
_cell_angle_alpha 73.10516119
_cell_angle_beta 73.11416830
_cell_angle_gamma 60.00674994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2La2Ni(WO6)2
_chemical_formula_sum 'Ba2 La2 Ni1 W2 O12'
_cell_volume 263.29176913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13379700 0.13375900 0.59858700 1
Ba Ba1 1 0.86621600 0.86616900 0.40140600 1
La La2 1 0.29313400 0.29304600 0.12073500 1
La La3 1 0.70692300 0.70687600 0.87927700 1
Ni Ni4 1 0.00005100 0.00030600 0.99988200 1
W W5 1 0.41720600 0.41716000 0.74834400 1
W W6 1 0.58274300 0.58288300 0.25167600 1
O O7 1 0.11679300 0.61696200 0.64915600 1
O O8 1 0.61699400 0.61697700 0.64914300 1
O O9 1 0.61697400 0.11677100 0.64916500 1
O O10 1 0.88316100 0.38298800 0.35088500 1
O O11 1 0.38299400 0.38299300 0.35087400 1
O O12 1 0.38299500 0.88315700 0.35087200 1
O O13 1 0.31796600 0.78455000 0.11295600 1
O O14 1 0.78455800 0.78457800 0.11294900 1
O O15 1 0.78454400 0.31796000 0.11295100 1
O O16 1 0.68201800 0.21542700 0.88704800 1
O O17 1 0.21547800 0.21544800 0.88704000 1
O O18 1 0.21545700 0.68199000 0.88705500 1
| # generated using pymatgen
data_Ba2La2Ni(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72367864
_cell_length_b 5.72367864
_cell_length_c 27.84023309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2La2Ni(WO6)2
_chemical_formula_sum 'Ba6 La6 Ni3 W6 O36'
_cell_volume 789.86702234
_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
Ba Ba0 1 0.66666667 0.33333333 0.19980733 1.0
Ba Ba1 1 0.00000000 0.00000000 0.13352600 1.0
Ba Ba2 1 0.33333333 0.66666667 0.53314067 1.0
Ba Ba3 1 0.66666667 0.33333333 0.46685933 1.0
Ba Ba4 1 0.00000000 0.00000000 0.86647400 1.0
Ba Ba5 1 0.33333333 0.66666667 0.80019267 1.0
La La6 1 0.66666667 0.33333333 0.04052333 1.0
La La7 1 0.00000000 0.00000000 0.29281000 1.0
La La8 1 0.33333333 0.66666667 0.37385667 1.0
La La9 1 0.66666667 0.33333333 0.62614333 1.0
La La10 1 0.00000000 0.00000000 0.70719000 1.0
La La11 1 0.33333333 0.66666667 0.95947667 1.0
Ni Ni12 1 0.66666667 0.33333333 0.33333333 1.0
Ni Ni13 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni14 1 1.00000000 1.00000000 0.00000000 1.0
W W15 1 0.33333333 0.66666667 0.24972633 1.0
W W16 1 0.33333333 0.66666667 0.08360700 1.0
W W17 1 0.00000000 0.00000000 0.58305967 1.0
W W18 1 0.00000000 0.00000000 0.41694033 1.0
W W19 1 0.66666667 0.33333333 0.91639300 1.0
W W20 1 0.66666667 0.33333333 0.75027367 1.0
O O21 1 0.16658333 0.83341667 0.21666367 1.0
O O22 1 0.66683333 0.83341667 0.21666367 1.0
O O23 1 0.16658333 0.33316667 0.21666367 1.0
O O24 1 0.50008333 0.49991667 0.11666967 1.0
O O25 1 0.99983333 0.49991667 0.11666967 1.0
O O26 1 0.50008333 0.00016667 0.11666967 1.0
O O27 1 0.17780317 0.82219683 0.03793033 1.0
O O28 1 0.64439367 0.82219683 0.03793033 1.0
O O29 1 0.17780317 0.35560633 0.03793033 1.0
O O30 1 0.48886350 0.51113650 0.29540300 1.0
O O31 1 0.02227300 0.51113650 0.29540300 1.0
O O32 1 0.48886350 0.97772700 0.29540300 1.0
O O33 1 0.83325000 0.16675000 0.54999700 1.0
O O34 1 0.33350000 0.16675000 0.54999700 1.0
O O35 1 0.83325000 0.66650000 0.54999700 1.0
O O36 1 0.16675000 0.83325000 0.45000300 1.0
O O37 1 0.66650000 0.83325000 0.45000300 1.0
O O38 1 0.16675000 0.33350000 0.45000300 1.0
O O39 1 0.84446983 0.15553017 0.37126367 1.0
O O40 1 0.31106033 0.15553017 0.37126367 1.0
O O41 1 0.84446983 0.68893967 0.37126367 1.0
O O42 1 0.15553017 0.84446983 0.62873633 1.0
O O43 1 0.68893967 0.84446983 0.62873633 1.0
O O44 1 0.15553017 0.31106033 0.62873633 1.0
O O45 1 0.49991667 0.50008333 0.88333033 1.0
O O46 1 0.00016667 0.50008333 0.88333033 1.0
O O47 1 0.49991667 0.99983333 0.88333033 1.0
O O48 1 0.83341667 0.16658333 0.78333633 1.0
O O49 1 0.33316667 0.16658333 0.78333633 1.0
O O50 1 0.83341667 0.66683333 0.78333633 1.0
O O51 1 0.51113650 0.48886350 0.70459700 1.0
O O52 1 0.97772700 0.48886350 0.70459700 1.0
O O53 1 0.51113650 0.02227300 0.70459700 1.0
O O54 1 0.82219683 0.17780317 0.96206967 1.0
O O55 1 0.35560633 0.17780317 0.96206967 1.0
O O56 1 0.82219683 0.64439367 0.96206967 1.0
| [
[
2.861227630278238,
3.420214916357013,
4.678937092529886
],
[
-0.00006411143618286382,
1.2496333785454246,
3.5092205443839553
],
[
2.86163972529671,
1.9324471606387161,
0.5014533995361309
],
[
-0.0001871859505796154,
2.7374618470878684,
7.686869787640151
... | [
[
5.723259249776101,
0,
0.00005062472835486886
],
[
-2.861944089406624,
4.670217242064561,
-1.6624214531221013
],
[
0,
0,
9.850466090616658
]
] | [
56,
56,
57,
57,
28,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.864589 | 3.3029 | 0.04933 | 166 | 166 | [
"Ba",
"La",
"Ni",
"O",
"W"
] |
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