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-1218461 | mp-1218461 | Sr3FeRuO7 | # generated using pymatgen
data_Sr3FeRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95442378
_cell_length_b 10.95442378
_cell_length_c 10.95442378
_cell_angle_alpha 159.51488246
_cell_angle_beta 159.51488246
_cell_angle_gamma 29.12896564
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3FeRuO7
_chemical_formula_sum 'Sr3 Fe1 Ru1 O7'
_cell_volume 160.91032570
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68896700 0.68896700 0.00000000 1
Sr Sr1 1 0.31703300 0.31703300 0.00000000 1
Sr Sr2 1 0.48897600 0.48897600 0.00000000 1
Fe Fe3 1 0.89768200 0.89768200 0.00000000 1
Ru Ru4 1 0.09695900 0.09695900 0.00000000 1
O O5 1 0.90529900 0.40529900 0.50000000 1
O O6 1 0.40529900 0.90529900 0.50000000 1
O O7 1 0.09875600 0.59875600 0.50000000 1
O O8 1 0.59875600 0.09875600 0.50000000 1
O O9 1 0.80298700 0.80298700 0.00000000 1
O O10 1 0.19520600 0.19520600 0.00000000 1
O O11 1 0.00408000 0.00408000 0.00000000 1
| # generated using pymatgen
data_Sr3FeRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89573800
_cell_length_b 3.89573800
_cell_length_c 21.20481201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3FeRuO7
_chemical_formula_sum 'Sr6 Fe2 Ru2 O14'
_cell_volume 321.82065164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.18896700 1.0
Sr Sr1 1 0.00000000 0.00000000 0.31703300 1.0
Sr Sr2 1 0.00000000 0.00000000 0.48897600 1.0
Sr Sr3 1 0.00000000 0.00000000 0.68896700 1.0
Sr Sr4 1 0.50000000 0.50000000 0.81703300 1.0
Sr Sr5 1 0.50000000 0.50000000 0.98897600 1.0
Fe Fe6 1 0.50000000 0.50000000 0.39768200 1.0
Fe Fe7 1 0.00000000 0.00000000 0.89768200 1.0
Ru Ru8 1 0.00000000 0.00000000 0.09695900 1.0
Ru Ru9 1 0.50000000 0.50000000 0.59695900 1.0
O O10 1 0.50000000 0.00000000 0.40529900 1.0
O O11 1 0.00000000 0.50000000 0.40529900 1.0
O O12 1 0.00000000 0.50000000 0.09875600 1.0
O O13 1 0.50000000 0.00000000 0.09875600 1.0
O O14 1 0.50000000 0.50000000 0.30298700 1.0
O O15 1 0.00000000 0.00000000 0.19520600 1.0
O O16 1 0.00000000 0.00000000 0.00408000 1.0
O O17 1 0.00000000 0.50000000 0.90529900 1.0
O O18 1 0.50000000 0.00000000 0.90529900 1.0
O O19 1 0.50000000 0.00000000 0.59875600 1.0
O O20 1 0.00000000 0.50000000 0.59875600 1.0
O O21 1 0.00000000 0.00000000 0.80298700 1.0
O O22 1 0.50000000 0.50000000 0.69520600 1.0
O O23 1 0.50000000 0.50000000 0.50408000 1.0
| [
[
2.555022284783582,
2.639853337615939,
3.185521870267432
],
[
1.1757114346721877,
1.214747038950188,
6.506595220585653
],
[
1.8133590966248554,
1.8735656796538758,
10.035450267262682
],
[
3.3290382770859788,
3.439567967432042,
7.469063398955406
],
[
... | [
[
3.8336547391919003,
0,
-0.6927235459589373
],
[
-0.12517191667125396,
3.8316107122923735,
-0.6927235459962481
],
[
0,
0,
10.95442378
]
] | [
38,
38,
38,
26,
44,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.405971 | 0 | 0.041278 | 107 | 107 | [
"Fe",
"O",
"Ru",
"Sr"
] |
mp-1185293 | mp-1185293 | LiAc2Tl | # generated using pymatgen
data_LiAc2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79794751
_cell_length_b 5.79794751
_cell_length_c 5.79794751
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAc2Tl
_chemical_formula_sum 'Li1 Ac2 Tl1'
_cell_volume 137.81860180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Ac Ac2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiAc2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19953600
_cell_length_b 8.19953600
_cell_length_c 8.19953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAc2Tl
_chemical_formula_sum 'Li4 Ac8 Tl4'
_cell_volume 551.27440773
_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
Ac Ac4 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac8 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac9 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac10 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac11 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.347446555645821,
2.3670021591567107,
5.79794751
],
[
1.6737232778229103,
1.1835010795783545,
2.898973755
],
[
5.021169833468732,
3.550503238735067,
8.696921265
],
[
0,
0,
0
]
] | [
[
5.021169833468731,
0,
2.8989737550000005
],
[
1.6737232778229116,
4.734004318313422,
2.8989737550000005
],
[
0,
0,
5.79794751
]
] | [
3,
89,
89,
81
] | [
1,
1,
1
] | -0.170076 | 0 | 0.001512 | 225 | 225 | [
"Ac",
"Li",
"Tl"
] |
mp-1205390 | mp-1205390 | Nb3Si | # generated using pymatgen
data_Nb3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16617600
_cell_length_b 7.76297485
_cell_length_c 7.76297485
_cell_angle_alpha 83.64323718
_cell_angle_beta 70.56455323
_cell_angle_gamma 70.56455323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Si
_chemical_formula_sum 'Nb12 Si4'
_cell_volume 276.86278454
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66117500 0.18101100 0.01764900 1
Nb Nb1 1 0.85983400 0.81898900 0.98235100 1
Nb Nb2 1 0.15781400 0.98235100 0.18101100 1
Nb Nb3 1 0.32117700 0.01764900 0.81898900 1
Nb Nb4 1 0.99657500 0.37583200 0.66087900 1
Nb Nb5 1 0.03328600 0.62416800 0.33912100 1
Nb Nb6 1 0.62759300 0.33912100 0.37583200 1
Nb Nb7 1 0.34254600 0.66087900 0.62416800 1
Nb Nb8 1 0.03078200 0.40497900 0.02895500 1
Nb Nb9 1 0.46471600 0.59502100 0.97104500 1
Nb Nb10 1 0.56423900 0.97104500 0.40497900 1
Nb Nb11 1 0.94026300 0.02895500 0.59502100 1
Si Si12 1 0.48815700 0.32375700 0.73924100 1
Si Si13 1 0.55115500 0.67624300 0.26075900 1
Si Si14 1 0.18808600 0.26075900 0.32375700 1
Si Si15 1 0.77260100 0.73924100 0.67624300 1
| # generated using pymatgen
data_Nb3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35291600
_cell_length_b 10.35291600
_cell_length_c 5.16617600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Si
_chemical_formula_sum 'Nb24 Si8'
_cell_volume 553.72556959
_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
Nb Nb0 1 0.58168100 0.59933000 0.73949500 1.0
Nb Nb1 1 0.41831900 0.40067000 0.73949500 1.0
Nb Nb2 1 0.90067000 0.08168100 0.76050500 1.0
Nb Nb3 1 0.09933000 0.91831900 0.76050500 1.0
Nb Nb4 1 0.35747650 0.01835550 0.98506950 1.0
Nb Nb5 1 0.64252350 0.98164450 0.98506950 1.0
Nb Nb6 1 0.48164450 0.85747650 0.51493050 1.0
Nb Nb7 1 0.51835550 0.14252350 0.51493050 1.0
Nb Nb8 1 0.68801200 0.71696700 0.25225100 1.0
Nb Nb9 1 0.31198800 0.28303300 0.25225100 1.0
Nb Nb10 1 0.78303300 0.18801200 0.24774900 1.0
Nb Nb11 1 0.21696700 0.81198800 0.24774900 1.0
Nb Nb12 1 0.08168100 0.09933000 0.23949500 1.0
Nb Nb13 1 0.91831900 0.90067000 0.23949500 1.0
Nb Nb14 1 0.40067000 0.58168100 0.26050500 1.0
Nb Nb15 1 0.59933000 0.41831900 0.26050500 1.0
Nb Nb16 1 0.85747650 0.51835550 0.48506950 1.0
Nb Nb17 1 0.14252350 0.48164450 0.48506950 1.0
Nb Nb18 1 0.98164450 0.35747650 0.01493050 1.0
Nb Nb19 1 0.01835550 0.64252350 0.01493050 1.0
Nb Nb20 1 0.18801200 0.21696700 0.75225100 1.0
Nb Nb21 1 0.81198800 0.78303300 0.75225100 1.0
Nb Nb22 1 0.28303300 0.68801200 0.74774900 1.0
Nb Nb23 1 0.71696700 0.31198800 0.74774900 1.0
Si Si24 1 0.29225800 0.03149900 0.48034400 1.0
Si Si25 1 0.70774200 0.96850100 0.48034400 1.0
Si Si26 1 0.46850100 0.79225800 0.01965600 1.0
Si Si27 1 0.53149900 0.20774200 0.01965600 1.0
Si Si28 1 0.79225800 0.53149900 0.98034400 1.0
Si Si29 1 0.20774200 0.46850100 0.98034400 1.0
Si Si30 1 0.96850100 0.29225800 0.51965600 1.0
Si Si31 1 0.03149900 0.70774200 0.51965600 1.0
| [
[
3.5596744773011864,
5.995504888010287,
1.3930438939452707
],
[
1.2097657507290431,
1.3251122240758175,
8.052833314884595
],
[
3.2640980023245656,
0.12920157141120786,
2.556924499597602
],
[
6.581836868115789,
7.191415540674897,
8.680199565604157
],
[... | [
[
4.871791698809545,
0,
1.7190171919985004
],
[
2.4358958504257466,
7.320617112086105,
0.8595085955609973
],
[
0,
0,
7.762974849456314
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.38634 | 0 | 0.048723 | 82 | 82 | [
"Nb",
"Si"
] |
mp-1114363 | mp-1114363 | Rb2NaAuF6 | # generated using pymatgen
data_Rb2NaAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29002170
_cell_length_b 6.29002170
_cell_length_c 6.29002170
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaAuF6
_chemical_formula_sum 'Rb2 Na1 Au1 F6'
_cell_volume 175.97113449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75793200 0.24206800 0.24206800 1
F F5 1 0.24206800 0.24206800 0.75793200 1
F F6 1 0.24206800 0.75793200 0.75793200 1
F F7 1 0.24206800 0.75793200 0.24206800 1
F F8 1 0.75793200 0.24206800 0.75793200 1
F F9 1 0.75793200 0.75793200 0.24206800 1
| # generated using pymatgen
data_Rb2NaAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89543400
_cell_length_b 8.89543400
_cell_length_c 8.89543400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaAuF6
_chemical_formula_sum 'Rb8 Na4 Au4 F24'
_cell_volume 703.88453697
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24206800 0.00000000 1.0
F F17 1 0.74206800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75793200 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74206800 1.0
F F20 1 0.00000000 0.50000000 0.25793200 1.0
F F21 1 0.75793200 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74206800 0.50000000 1.0
F F23 1 0.74206800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25793200 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24206800 1.0
F F26 1 0.00000000 0.00000000 0.75793200 1.0
F F27 1 0.75793200 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24206800 0.50000000 1.0
F F29 1 0.24206800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75793200 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24206800 1.0
F F32 1 0.50000000 0.50000000 0.75793200 1.0
F F33 1 0.25793200 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74206800 0.00000000 1.0
F F35 1 0.24206800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25793200 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74206800 1.0
F F38 1 0.50000000 0.00000000 0.25793200 1.0
F F39 1 0.25793200 0.50000000 0.00000000 1.0
| [
[
1.8157728608517916,
1.2839453030028019,
3.1450108499999994
],
[
5.447318582555381,
3.8518359090084027,
9.43503255
],
[
3.6315457217035862,
2.567890606005603,
6.2900217000000005
],
[
0,
0,
0
],
[
2.694853870613138,
3.8925729255820767,
4.66... | [
[
5.447318582555381,
0,
3.145010850000001
],
[
1.8157728608517938,
5.135781212011203,
3.1450108500000007
],
[
0,
0,
6.2900217
]
] | [
37,
37,
11,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.345019 | 0.6445 | 0.060499 | 225 | 225 | [
"Au",
"F",
"Na",
"Rb"
] |
mp-1221165 | mp-1221165 | Na4H4PdPt | # generated using pymatgen
data_Na4H4PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63865200
_cell_length_b 3.63865200
_cell_length_c 11.27551500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4H4PdPt
_chemical_formula_sum 'Na4 H4 Pd1 Pt1'
_cell_volume 149.28543244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13878900 1
Na Na1 1 0.00000000 0.00000000 0.63449900 1
Na Na2 1 0.00000000 0.00000000 0.36550100 1
Na Na3 1 0.50000000 0.50000000 0.86121100 1
H H4 1 0.50000000 0.50000000 0.35162600 1
H H5 1 0.00000000 0.00000000 0.84927900 1
H H6 1 0.00000000 0.00000000 0.15072100 1
H H7 1 0.50000000 0.50000000 0.64837400 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Na4H4PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63865200
_cell_length_b 3.63865200
_cell_length_c 11.27551500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4H4PdPt
_chemical_formula_sum 'Na4 H4 Pd1 Pt1'
_cell_volume 149.28543244
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13878900 1.0
Na Na1 1 0.00000000 0.00000000 0.63449900 1.0
Na Na2 1 0.00000000 0.00000000 0.36550100 1.0
Na Na3 1 0.50000000 0.50000000 0.86121100 1.0
H H4 1 0.50000000 0.50000000 0.35162600 1.0
H H5 1 0.00000000 0.00000000 0.84927900 1.0
H H6 1 0.00000000 0.00000000 0.15072100 1.0
H H7 1 0.50000000 0.50000000 0.64837400 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.8193259999999998,
1.819326,
1.5649174513350002
],
[
0,
0,
7.154302991985
],
[
0,
0,
4.121212008015
],
[
1.8193259999999998,
1.819326,
9.710597548665
],
[
1.8193259999999998,
1.819326,
3.9647642373900003
],
[
0,
0,
9.5760... | [
[
3.638652,
0,
2.2280317625055576e-16
],
[
-2.2280317625055576e-16,
3.638652,
2.2280317625055576e-16
],
[
0,
0,
11.275515
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
46,
78
] | [
1,
1,
1
] | -0.34994 | 0 | 0 | 123 | 123 | [
"H",
"Na",
"Pd",
"Pt"
] |
mp-13447 | mp-13447 | Zn13Rh | # generated using pymatgen
data_Zn13Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67815933
_cell_length_b 6.67815933
_cell_length_c 5.15244908
_cell_angle_alpha 80.39565318
_cell_angle_beta 80.39565318
_cell_angle_gamma 69.40819508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn13Rh
_chemical_formula_sum 'Zn13 Rh1'
_cell_volume 210.63032942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.61839100 0.22151700 0.32071100 1
Zn Zn2 1 0.77848300 0.38160900 0.67928900 1
Zn Zn3 1 0.38160900 0.77848300 0.67928900 1
Zn Zn4 1 0.22151700 0.61839100 0.32071100 1
Zn Zn5 1 0.36138300 0.99726900 0.19781600 1
Zn Zn6 1 0.00273100 0.63861700 0.80218400 1
Zn Zn7 1 0.63861700 0.00273100 0.80218400 1
Zn Zn8 1 0.99726900 0.36138300 0.19781600 1
Zn Zn9 1 0.77605800 0.77605800 0.36941800 1
Zn Zn10 1 0.22394200 0.22394200 0.63058200 1
Zn Zn11 1 0.61246600 0.61246600 0.07133100 1
Zn Zn12 1 0.38753400 0.38753400 0.92866900 1
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Zn13Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98027400
_cell_length_b 7.60426400
_cell_length_c 5.15244908
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.70935513
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn13Rh
_chemical_formula_sum 'Zn26 Rh2'
_cell_volume 421.26065910
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58004600 0.80156300 0.32071100 1.0
Zn Zn2 1 0.41995400 0.80156300 0.67928900 1.0
Zn Zn3 1 0.41995400 0.19843700 0.67928900 1.0
Zn Zn4 1 0.58004600 0.19843700 0.32071100 1.0
Zn Zn5 1 0.32067400 0.31794300 0.19781600 1.0
Zn Zn6 1 0.67932600 0.31794300 0.80218400 1.0
Zn Zn7 1 0.67932600 0.68205700 0.80218400 1.0
Zn Zn8 1 0.32067400 0.68205700 0.19781600 1.0
Zn Zn9 1 0.22394200 0.00000000 0.36941800 1.0
Zn Zn10 1 0.77605800 0.00000000 0.63058200 1.0
Zn Zn11 1 0.38753400 0.00000000 0.07133100 1.0
Zn Zn12 1 0.61246600 0.00000000 0.92866900 1.0
Zn Zn13 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn14 1 0.08004600 0.30156300 0.32071100 1.0
Zn Zn15 1 0.91995400 0.30156300 0.67928900 1.0
Zn Zn16 1 0.91995400 0.69843700 0.67928900 1.0
Zn Zn17 1 0.08004600 0.69843700 0.32071100 1.0
Zn Zn18 1 0.82067400 0.81794300 0.19781600 1.0
Zn Zn19 1 0.17932600 0.81794300 0.80218400 1.0
Zn Zn20 1 0.17932600 0.18205700 0.80218400 1.0
Zn Zn21 1 0.82067400 0.18205700 0.19781600 1.0
Zn Zn22 1 0.72394200 0.50000000 0.36941800 1.0
Zn Zn23 1 0.27605800 0.50000000 0.63058200 1.0
Zn Zn24 1 0.88753400 0.50000000 0.07133100 1.0
Zn Zn25 1 0.11246600 0.50000000 0.92866900 1.0
Rh Rh26 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh27 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
4.021261111785716,
4.833146508154741,
4.960868543990433
],
[
2.082319158797533,
3.8392287337351214,
3.2074782857822273
],
[
1.7915689231350342,
1.3752697426236842,
4.925704135601092
],
[
3.730510876123217,
2.369187517043304,
... | [
[
5.080229170005189,
0,
0.8596528963606391
],
[
0.7326008649155612,
6.208416250778425,
2.3487604532308874
],
[
0,
0,
6.678159329999999
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
45
] | [
1,
1,
1
] | -0.130046 | 0 | 0 | 12 | 12 | [
"Zn",
"Rh"
] |
mp-5714 | mp-5714 | TmCo3B2 | # generated using pymatgen
data_TmCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95676439
_cell_length_b 4.95676439
_cell_length_c 3.02725600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000526
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo3B2
_chemical_formula_sum 'Tm1 Co3 B2'
_cell_volume 64.41341285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.33333300 0.66666700 0.00000000 1
B B5 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_TmCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95676439
_cell_length_b 4.95676439
_cell_length_c 3.02725600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo3B2
_chemical_formula_sum 'Tm1 Co3 B2'
_cell_volume 64.41341615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.33333333 0.66666667 0.00000000 1.0
B B5 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.5136280000000009,
2.146341827393935,
1.2391912945434536
],
[
1.5136280000000009,
2.146341827393935,
3.7175734895434536
],
[
1.5136280000000015,
4.29268365478787,
3.940869071072939e-7
],
[
3.027256000000001,
2.861789103191914,
... | [
[
3.027256,
0,
1.85365968529981e-16
],
[
1.643483427511618e-15,
4.29268365478787,
-2.478381800913093
],
[
0,
0,
4.95676439
]
] | [
69,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.530174 | 0 | 0 | 191 | 191 | [
"Tm",
"Co",
"B"
] |
mp-23454 | mp-23454 | CsAgBr2 | # generated using pymatgen
data_CsAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43640651
_cell_length_b 10.43640651
_cell_length_c 6.04444600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.16470735
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAgBr2
_chemical_formula_sum 'Cs2 Ag2 Br4'
_cell_volume 286.90052300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58456600 0.41543400 0.75000000 1
Cs Cs1 1 0.41543400 0.58456600 0.25000000 1
Ag Ag2 1 0.20089800 0.79910200 0.25000000 1
Ag Ag3 1 0.79910200 0.20089800 0.75000000 1
Br Br4 1 0.93069900 0.06930100 0.75000000 1
Br Br5 1 0.06930100 0.93069900 0.25000000 1
Br Br6 1 0.77469500 0.22530500 0.25000000 1
Br Br7 1 0.22530500 0.77469500 0.75000000 1
| # generated using pymatgen
data_CsAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66612400
_cell_length_b 20.34457201
_cell_length_c 6.04444600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAgBr2
_chemical_formula_sum 'Cs4 Ag4 Br8'
_cell_volume 573.80104649
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.91543400 0.75000000 1.0
Cs Cs1 1 0.00000000 0.58456600 0.25000000 1.0
Cs Cs2 1 0.00000000 0.41543400 0.75000000 1.0
Cs Cs3 1 0.50000000 0.08456600 0.25000000 1.0
Ag Ag4 1 0.00000000 0.79910200 0.25000000 1.0
Ag Ag5 1 0.50000000 0.70089800 0.75000000 1.0
Ag Ag6 1 0.50000000 0.29910200 0.25000000 1.0
Ag Ag7 1 0.00000000 0.20089800 0.75000000 1.0
Br Br8 1 0.50000000 0.56930100 0.75000000 1.0
Br Br9 1 0.00000000 0.93069900 0.25000000 1.0
Br Br10 1 0.50000000 0.72530500 0.25000000 1.0
Br Br11 1 0.00000000 0.77469500 0.75000000 1.0
Br Br12 1 0.00000000 0.06930100 0.75000000 1.0
Br Br13 1 0.50000000 0.43069900 0.25000000 1.0
Br Br14 1 0.00000000 0.22530500 0.25000000 1.0
Br Br15 1 0.50000000 0.27469500 0.75000000 1.0
| [
[
2.6586269526174626,
4.5333345,
1.1553616150934365
],
[
1.8894086030211859,
1.5111115,
8.237931387183083
],
[
0.9136912470566929,
1.5111115,
3.983746972617329
],
[
3.6343443085819556,
4.5333345,
5.409546029659193
],
[
4.232852143597335,
4.5333... | [
[
4.548035555638647,
0,
-1.0431135077234788
],
[
9.720210517347345e-16,
6.044446,
3.701155723259511e-16
],
[
0,
0,
10.43640651
]
] | [
55,
55,
47,
47,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.348554 | 2.1094 | 0.013641 | 63 | 63 | [
"Ag",
"Br",
"Cs"
] |
mp-762454 | mp-762454 | LiCrO2 | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24401913
_cell_length_b 5.73875100
_cell_length_c 5.26719518
_cell_angle_alpha 89.99994742
_cell_angle_beta 66.18786734
_cell_angle_gamma 90.00001023
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrO2
_chemical_formula_sum 'Li4 Cr4 O8'
_cell_volume 145.01817604
_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 0.50000000 0.25004000 0.00000000 1
Li Li1 1 0.00000100 0.75004000 0.50000000 1
Li Li2 1 0.50000100 0.99995900 0.49999900 1
Li Li3 1 0.00000000 0.49995900 0.00000000 1
Cr Cr4 1 0.50000500 0.49898100 0.50001000 1
Cr Cr5 1 0.49999300 0.75101500 0.00000000 1
Cr Cr6 1 0.99999900 0.99902000 0.99999700 1
Cr Cr7 1 0.99999700 0.25098700 0.49999700 1
O O8 1 0.76993600 0.24950200 0.26914000 1
O O9 1 0.26994700 0.74949700 0.76913500 1
O O10 1 0.73005400 0.50050300 0.73086600 1
O O11 1 0.23006400 0.00049700 0.23085900 1
O O12 1 0.23006400 0.24950200 0.73085900 1
O O13 1 0.73005300 0.74949500 0.23086300 1
O O14 1 0.76993700 0.00049800 0.76913900 1
O O15 1 0.26994900 0.50050400 0.26913500 1
| # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05810218
_cell_length_b 4.05810218
_cell_length_c 8.80605776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrO2
_chemical_formula_sum 'Li4 Cr4 O8'
_cell_volume 145.01986129
_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 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.25000000 1.0
Cr Cr4 1 0.50000000 0.00000000 0.75000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.76949875 1.0
O O9 1 0.50000000 0.00000000 0.98050125 1.0
O O10 1 0.00000000 0.00000000 0.23050125 1.0
O O11 1 0.00000000 0.50000000 0.01949875 1.0
O O12 1 0.50000000 0.50000000 0.26949875 1.0
O O13 1 0.00000000 0.50000000 0.48050125 1.0
O O14 1 0.50000000 0.50000000 0.73050125 1.0
O O15 1 0.50000000 0.00000000 0.51949875 1.0
| [
[
2.6220095649999586,
1.0881607921713827e-17,
1.434917768192421
],
[
4.180727737828375,
2.4094104742021796,
4.30429615318093
],
[
1.5587202994007128,
2.4094056553812315,
5.738518596192675
],
[
-2.2168724202548492e-23,
6.11839898109724e-23,
2.86914021120899... | [
[
5.244019129999917,
0,
9.363048426179183e-7
],
[
-2.126572296304824,
4.81882094840436,
0.000004833674049558434
],
[
0,
0,
5.738750999999999
]
] | [
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.370754 | 1.7748 | 0.037868 | 141 | 141 | [
"Li",
"Cr",
"O"
] |
mp-18678 | mp-18678 | Nd2Ge5Rh3 | # generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48215368
_cell_length_b 8.48215368
_cell_length_c 8.48215368
_cell_angle_alpha 137.94199543
_cell_angle_beta 106.22018043
_cell_angle_gamma 88.75106194
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge5Rh3
_chemical_formula_sum 'Nd4 Ge10 Rh6'
_cell_volume 375.83777015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59753500 0.86646500 0.73107000 1
Nd Nd1 1 0.13539500 0.36646500 0.76893000 1
Nd Nd2 1 0.40246500 0.13353500 0.26893000 1
Nd Nd3 1 0.86460500 0.63353500 0.23107000 1
Ge Ge4 1 0.50000000 0.25000000 0.75000000 1
Ge Ge5 1 0.50000000 0.75000000 0.25000000 1
Ge Ge6 1 0.25894800 0.59886700 0.66008100 1
Ge Ge7 1 0.93878500 0.09886700 0.83991900 1
Ge Ge8 1 0.74105200 0.40113300 0.33991900 1
Ge Ge9 1 0.06121500 0.90113300 0.16008100 1
Ge Ge10 1 0.22241000 0.97241000 0.75000000 1
Ge Ge11 1 0.22241000 0.47241000 0.25000000 1
Ge Ge12 1 0.77759000 0.52759000 0.75000000 1
Ge Ge13 1 0.77759000 0.02759000 0.25000000 1
Rh Rh14 1 0.00000000 0.25000000 0.25000000 1
Rh Rh15 1 0.74673600 0.14027900 0.60645700 1
Rh Rh16 1 0.46617800 0.35972100 0.10645700 1
Rh Rh17 1 0.25326400 0.85972100 0.39354300 1
Rh Rh18 1 0.00000000 0.75000000 0.75000000 1
Rh Rh19 1 0.53382200 0.64027900 0.89354300 1
| # generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08748000
_cell_length_b 10.18332400
_cell_length_c 12.12560200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge5Rh3
_chemical_formula_sum 'Nd8 Ge20 Rh12'
_cell_volume 751.67553990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.73107000 0.86646500 1.0
Nd Nd1 1 0.50000000 0.26893000 0.86646500 1.0
Nd Nd2 1 0.00000000 0.26893000 0.13353500 1.0
Nd Nd3 1 0.50000000 0.73107000 0.13353500 1.0
Nd Nd4 1 0.50000000 0.23107000 0.36646500 1.0
Nd Nd5 1 0.00000000 0.76893000 0.36646500 1.0
Nd Nd6 1 0.50000000 0.76893000 0.63353500 1.0
Nd Nd7 1 0.00000000 0.23107000 0.63353500 1.0
Ge Ge8 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge9 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge10 1 0.50000000 0.16008100 0.09886700 1.0
Ge Ge11 1 0.00000000 0.83991900 0.09886700 1.0
Ge Ge12 1 0.50000000 0.83991900 0.90113300 1.0
Ge Ge13 1 0.00000000 0.16008100 0.90113300 1.0
Ge Ge14 1 0.25000000 0.50000000 0.72241000 1.0
Ge Ge15 1 0.75000000 0.50000000 0.72241000 1.0
Ge Ge16 1 0.25000000 0.50000000 0.27759000 1.0
Ge Ge17 1 0.75000000 0.50000000 0.27759000 1.0
Ge Ge18 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge20 1 0.00000000 0.66008100 0.59886700 1.0
Ge Ge21 1 0.50000000 0.33991900 0.59886700 1.0
Ge Ge22 1 0.00000000 0.33991900 0.40113300 1.0
Ge Ge23 1 0.50000000 0.66008100 0.40113300 1.0
Ge Ge24 1 0.75000000 0.00000000 0.22241000 1.0
Ge Ge25 1 0.25000000 0.00000000 0.22241000 1.0
Ge Ge26 1 0.75000000 0.00000000 0.77759000 1.0
Ge Ge27 1 0.25000000 0.00000000 0.77759000 1.0
Rh Rh28 1 0.25000000 0.00000000 0.00000000 1.0
Rh Rh29 1 0.00000000 0.60645700 0.14027900 1.0
Rh Rh30 1 0.50000000 0.60645700 0.85972100 1.0
Rh Rh31 1 0.00000000 0.39354300 0.85972100 1.0
Rh Rh32 1 0.75000000 0.00000000 0.00000000 1.0
Rh Rh33 1 0.50000000 0.39354300 0.14027900 1.0
Rh Rh34 1 0.75000000 0.50000000 0.50000000 1.0
Rh Rh35 1 0.50000000 0.10645700 0.64027900 1.0
Rh Rh36 1 0.00000000 0.10645700 0.35972100 1.0
Rh Rh37 1 0.50000000 0.89354300 0.35972100 1.0
Rh Rh38 1 0.25000000 0.50000000 0.50000000 1.0
Rh Rh39 1 0.00000000 0.89354300 0.64027900 1.0
| [
[
6.955160057381728,
6.742286352480577,
7.355026647770171
],
[
3.0280843246763953,
3.138467018871155,
9.087797194834728
],
[
1.0769372004883517,
1.0558253314451194,
5.680875413921556
],
[
5.004012933193685,
4.6596446650545404,
3.9481048668570002
],
[
... | [
[
5.682047172563515,
0,
2.1844341740725857
],
[
2.3500500853065645,
7.798111683925697,
2.3693142072569575
],
[
0,
0,
8.482153680362185
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.817271 | 0 | 0 | 72 | 72 | [
"Ge",
"Nd",
"Rh"
] |
mp-1184105 | mp-1184105 | Dy2TlHg | # generated using pymatgen
data_Dy2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32294146
_cell_length_b 5.32294146
_cell_length_c 5.32294146
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlHg
_chemical_formula_sum 'Dy2 Tl1 Hg1'
_cell_volume 106.64489508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Dy2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52777600
_cell_length_b 7.52777600
_cell_length_c 7.52777600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TlHg
_chemical_formula_sum 'Dy8 Tl4 Hg4'
_cell_volume 426.57958107
_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 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.53660084240581,
1.08654087564211,
2.6614707300000005
],
[
4.609802527217429,
3.259622626926329,
7.9844121900000005
],
[
0,
0,
0
],
[
3.0732016848116195,
2.173081751284219,
5.32294146
]
] | [
[
4.609802527217429,
0,
2.6614707300000005
],
[
1.5366008424058097,
4.346163502568438,
2.6614707300000005
],
[
0,
0,
5.32294146
]
] | [
66,
66,
81,
80
] | [
1,
1,
1
] | -0.41173 | 0 | 0 | 225 | 225 | [
"Dy",
"Hg",
"Tl"
] |
mp-1225595 | mp-1225595 | Er2MnS4 | # generated using pymatgen
data_Er2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43078860
_cell_length_b 6.43078860
_cell_length_c 12.77402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.02861283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnS4
_chemical_formula_sum 'Er4 Mn2 S8'
_cell_volume 295.18616314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.38117000 0.61883000 0.78426800 1
Er Er1 1 0.61883000 0.38117000 0.28426800 1
Er Er2 1 0.13769200 0.86230800 0.58191400 1
Er Er3 1 0.86230800 0.13769200 0.08191400 1
Mn Mn4 1 0.12612200 0.87387800 0.94552000 1
Mn Mn5 1 0.87387800 0.12612200 0.44552000 1
S S6 1 0.78984300 0.21015700 0.63550800 1
S S7 1 0.21015700 0.78984300 0.13550800 1
S S8 1 0.48956800 0.51043200 0.99655100 1
S S9 1 0.51043200 0.48956800 0.49655100 1
S S10 1 0.76159700 0.23840300 0.89532600 1
S S11 1 0.23840300 0.76159700 0.39532600 1
S S12 1 0.03767900 0.96232100 0.76891400 1
S S13 1 0.96232100 0.03767900 0.26891400 1
| # generated using pymatgen
data_Er2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75729000
_cell_length_b 12.30052600
_cell_length_c 12.77402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnS4
_chemical_formula_sum 'Er8 Mn4 S16'
_cell_volume 590.37232645
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.11883000 0.21573200 1.0
Er Er1 1 0.00000000 0.38117000 0.71573200 1.0
Er Er2 1 0.50000000 0.36230800 0.41808600 1.0
Er Er3 1 0.00000000 0.13769200 0.91808600 1.0
Er Er4 1 0.00000000 0.61883000 0.21573200 1.0
Er Er5 1 0.50000000 0.88117000 0.71573200 1.0
Er Er6 1 0.00000000 0.86230800 0.41808600 1.0
Er Er7 1 0.50000000 0.63769200 0.91808600 1.0
Mn Mn8 1 0.50000000 0.37387800 0.05448000 1.0
Mn Mn9 1 0.00000000 0.12612200 0.55448000 1.0
Mn Mn10 1 0.00000000 0.87387800 0.05448000 1.0
Mn Mn11 1 0.50000000 0.62612200 0.55448000 1.0
S S12 1 0.00000000 0.21015700 0.36449200 1.0
S S13 1 0.50000000 0.28984300 0.86449200 1.0
S S14 1 0.50000000 0.01043200 0.00344900 1.0
S S15 1 0.00000000 0.48956800 0.50344900 1.0
S S16 1 0.00000000 0.23840300 0.10467400 1.0
S S17 1 0.50000000 0.26159700 0.60467400 1.0
S S18 1 0.50000000 0.46232100 0.23108600 1.0
S S19 1 0.00000000 0.03767900 0.73108600 1.0
S S20 1 0.50000000 0.71015700 0.36449200 1.0
S S21 1 0.00000000 0.78984300 0.86449200 1.0
S S22 1 0.00000000 0.51043200 0.00344900 1.0
S S23 1 0.50000000 0.98956800 0.50344900 1.0
S S24 1 0.50000000 0.73840300 0.10467400 1.0
S S25 1 0.00000000 0.76159700 0.60467400 1.0
S S26 1 0.00000000 0.96232100 0.23108600 1.0
S S27 1 0.50000000 0.53767900 0.73108600 1.0
| [
[
1.8786450002214468,
1.4616715048092241,
2.75576488264
],
[
-1.1124055603811854e-15,
4.68859149615528,
9.142774882640001
],
[
1.8786450002214463,
4.456578974706894,
5.34063892572
],
[
-5.815309697526085e-16,
1.6936840262576087,
11.72764892572
],
[
... | [
[
3.7572900004428944,
0,
1.0643536323626506e-15
],
[
-1.8786450002214485,
6.150263000964504,
3.9377223374916443e-16
],
[
0,
0,
12.77402
]
] | [
68,
68,
68,
68,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.891721 | 0 | 0.008698 | 36 | 36 | [
"Er",
"Mn",
"S"
] |
mp-1206608 | mp-1206608 | K2VCl6 | # generated using pymatgen
data_K2VCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02735306
_cell_length_b 7.02735306
_cell_length_c 7.02735306
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2VCl6
_chemical_formula_sum 'K2 V1 Cl6'
_cell_volume 245.39195563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76631200 0.23368800 0.23368800 1
Cl Cl4 1 0.23368800 0.76631200 0.76631200 1
Cl Cl5 1 0.23368800 0.76631200 0.23368800 1
Cl Cl6 1 0.76631200 0.23368800 0.76631200 1
Cl Cl7 1 0.23368800 0.23368800 0.76631200 1
Cl Cl8 1 0.76631200 0.76631200 0.23368800 1
| # generated using pymatgen
data_K2VCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93817801
_cell_length_b 9.93817801
_cell_length_c 9.93817801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2VCl6
_chemical_formula_sum 'K8 V4 Cl24'
_cell_volume 981.56782400
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
V V8 1 0.00000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.50000000 0.50000000 1.0
V V10 1 0.50000000 0.00000000 0.50000000 1.0
V V11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.23368800 0.00000000 1.0
Cl Cl13 1 0.00000000 0.76631200 0.00000000 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73368800 1.0
Cl Cl15 1 0.00000000 0.50000000 0.26631200 1.0
Cl Cl16 1 0.73368800 0.50000000 0.00000000 1.0
Cl Cl17 1 0.76631200 0.00000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.73368800 0.50000000 1.0
Cl Cl19 1 0.00000000 0.26631200 0.50000000 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23368800 1.0
Cl Cl21 1 0.00000000 0.00000000 0.76631200 1.0
Cl Cl22 1 0.73368800 0.00000000 0.50000000 1.0
Cl Cl23 1 0.76631200 0.50000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.23368800 0.50000000 1.0
Cl Cl25 1 0.50000000 0.76631200 0.50000000 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23368800 1.0
Cl Cl27 1 0.50000000 0.50000000 0.76631200 1.0
Cl Cl28 1 0.23368800 0.50000000 0.50000000 1.0
Cl Cl29 1 0.26631200 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.73368800 0.00000000 1.0
Cl Cl31 1 0.50000000 0.26631200 0.00000000 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73368800 1.0
Cl Cl33 1 0.50000000 0.00000000 0.26631200 1.0
Cl Cl34 1 0.23368800 0.00000000 0.00000000 1.0
Cl Cl35 1 0.26631200 0.50000000 0.00000000 1.0
| [
[
6.0858662713223115,
4.303357309846494,
10.54102959
],
[
2.028622090440771,
1.4344524366154987,
3.513676530000001
],
[
0,
0,
0
],
[
2.9767513685826166,
4.396952462430781,
5.15588461188528
],
[
5.137736993180466,
1.3408572840312094,
8.89882... | [
[
6.0858662713223115,
0,
3.5136765299999997
],
[
2.0286220904407704,
5.737809746461992,
3.5136765300000006
],
[
0,
0,
7.027353059999999
]
] | [
19,
19,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.931725 | 0 | 0 | 225 | 225 | [
"Cl",
"K",
"V"
] |
mp-1187822 | mp-1187822 | Y3Tl | # generated using pymatgen
data_Y3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91351335
_cell_length_b 6.91351335
_cell_length_c 5.69116200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Tl
_chemical_formula_sum 'Y6 Tl2'
_cell_volume 235.57501008
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17009800 0.34019500 0.25000000 1
Y Y1 1 0.65980500 0.82990200 0.25000000 1
Y Y2 1 0.17009800 0.82990200 0.25000000 1
Y Y3 1 0.82990200 0.65980500 0.75000000 1
Y Y4 1 0.34019500 0.17009800 0.75000000 1
Y Y5 1 0.82990200 0.17009800 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_Y3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91351335
_cell_length_b 6.91351335
_cell_length_c 5.69116200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Tl
_chemical_formula_sum 'Y6 Tl2'
_cell_volume 235.57499543
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17009750 0.34019500 0.25000000 1.0
Y Y1 1 0.65980500 0.82990250 0.25000000 1.0
Y Y2 1 0.17009750 0.82990250 0.25000000 1.0
Y Y3 1 0.82990250 0.65980500 0.75000000 1.0
Y Y4 1 0.34019500 0.17009750 0.75000000 1.0
Y Y5 1 0.82990250 0.17009750 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
| [
[
4.268371500000002,
4.968854457288163,
-1.6928019389515927
],
[
4.2683715000000015,
2.036842232091436,
-0.000003678586192200434
],
[
4.268371500000002,
4.968854457288163,
1.692793943136858
],
[
1.4227905000000012,
1.018424109685001,
5.149557961885815
],... | [
[
5.691162,
0,
3.4848316633645247e-16
],
[
2.2922707313269657e-15,
5.987278566973164,
-3.4567573270657777
],
[
0,
0,
6.91351335
]
] | [
39,
39,
39,
39,
39,
39,
81,
81
] | [
1,
1,
1
] | -0.18731 | 0 | 0.047617 | 194 | 194 | [
"Tl",
"Y"
] |
mp-27923 | mp-27923 | TbCl | # generated using pymatgen
data_TbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86647925
_cell_length_b 9.86647925
_cell_length_c 9.86647926
_cell_angle_alpha 22.02836104
_cell_angle_beta 22.02836104
_cell_angle_gamma 22.02836112
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl
_chemical_formula_sum 'Tb2 Cl2'
_cell_volume 118.45304937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21536500 0.21536500 0.21536500 1
Tb Tb1 1 0.78463500 0.78463500 0.78463500 1
Cl Cl2 1 0.39103500 0.39103500 0.39103500 1
Cl Cl3 1 0.60896500 0.60896500 0.60896500 1
| # generated using pymatgen
data_TbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77001999
_cell_length_b 3.77001999
_cell_length_c 28.87018468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl
_chemical_formula_sum 'Tb6 Cl6'
_cell_volume 355.35914728
_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
Tb Tb0 1 0.00000000 0.00000000 0.21536500 1.0
Tb Tb1 1 0.66666667 0.33333333 0.11796833 1.0
Tb Tb2 1 0.66666667 0.33333333 0.54869833 1.0
Tb Tb3 1 0.33333333 0.66666667 0.45130167 1.0
Tb Tb4 1 0.33333333 0.66666667 0.88203167 1.0
Tb Tb5 1 0.00000000 0.00000000 0.78463500 1.0
Cl Cl6 1 0.33333333 0.66666667 0.05770167 1.0
Cl Cl7 1 0.33333333 0.66666667 0.27563167 1.0
Cl Cl8 1 0.00000000 0.00000000 0.39103500 1.0
Cl Cl9 1 0.00000000 0.00000000 0.60896500 1.0
Cl Cl10 1 0.66666667 0.33333333 0.72436833 1.0
Cl Cl11 1 0.66666667 0.33333333 0.94229833 1.0
| [
[
1.1803656623818115,
0.6986985492468424,
3.802038083924271
],
[
4.300402625788558,
2.545554459583944,
7.504980453181904
],
[
2.1431722275647007,
1.2686164753081468,
8.721843643920911
],
[
3.337596060605669,
1.97563653352264,
2.5851748931852607
]
] | [
[
3.7005759485832006,
0,
0.720269638553086
],
[
1.7801923395871693,
3.2442530088307873,
0.720269638553086
],
[
0,
0,
9.86647926
]
] | [
65,
65,
17,
17
] | [
1,
1,
1
] | -1.765546 | 0.0065 | 0.07182 | 166 | 166 | [
"Cl",
"Tb"
] |
mp-1217581 | mp-1217581 | TbAlNi4 | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89161618
_cell_length_b 4.89161618
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.33985884
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlNi4
_chemical_formula_sum 'Tb1 Al1 Ni4'
_cell_volume 84.33351045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16630600 0.83369400 0.00000000 1
Ni Ni3 1 0.83369400 0.16630600 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01384400
_cell_length_b 8.40077400
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlNi4
_chemical_formula_sum 'Tb2 Al2 Ni8'
_cell_volume 168.66702082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.33369400 0.00000000 1.0
Ni Ni5 1 0.50000000 0.66630600 0.00000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.83369400 0.00000000 1.0
Ni Ni9 1 0.00000000 0.16630600 0.00000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.25000000 0.50000000 1.0
| [
[
-1.3181311103420838e-16,
2.152671466188975,
1.2847814874773638
],
[
2.002212,
0,
1.2260012585072102e-16
],
[
-2.1978359958110669e-16,
3.589338570665903,
-1.122376704295933
],
[
-4.384262248731007e-17,
0.7160043617120476,
3.691939679250661
],
[
2.... | [
[
4.004424,
0,
2.4520025170144205e-16
],
[
-2.636262220684168e-16,
4.30534293237795,
-2.322053205045272
],
[
0,
0,
4.89161618
]
] | [
65,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.521304 | 0 | 0 | 65 | 65 | [
"Al",
"Ni",
"Tb"
] |
mp-1219515 | mp-1219515 | Ru2SeS3 | # generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74848100
_cell_length_b 5.74666300
_cell_length_c 5.74974968
_cell_angle_alpha 89.20557135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru2SeS3
_chemical_formula_sum 'Ru4 Se2 S6'
_cell_volume 189.92232588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.50313500 0.99235800 0.24814800 1
Ru Ru1 1 0.00313500 0.00764200 0.75185200 1
Ru Ru2 1 0.99506800 0.50009800 0.24034400 1
Ru Ru3 1 0.49506800 0.49990200 0.75965600 1
Se Se4 1 0.38365800 0.38272200 0.36688400 1
Se Se5 1 0.88365800 0.61727800 0.63311600 1
S S6 1 0.61721300 0.61727000 0.13064400 1
S S7 1 0.11721300 0.38273000 0.86935600 1
S S8 1 0.88660700 0.11331100 0.36103600 1
S S9 1 0.38660700 0.88668900 0.63896400 1
S S10 1 0.11431800 0.88611700 0.13545100 1
S S11 1 0.61431800 0.11388300 0.86454900 1
| # generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74666300
_cell_length_b 5.74848100
_cell_length_c 5.74974968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.79442865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru2SeS3
_chemical_formula_sum 'Ru4 Se2 S6'
_cell_volume 189.92232576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.99235800 0.49686500 0.75185200 1.0
Ru Ru1 1 0.00764200 0.99686500 0.24814800 1.0
Ru Ru2 1 0.50009800 0.00493200 0.75965600 1.0
Ru Ru3 1 0.49990200 0.50493200 0.24034400 1.0
Se Se4 1 0.38272200 0.61634200 0.63311600 1.0
Se Se5 1 0.61727800 0.11634200 0.36688400 1.0
S S6 1 0.61727000 0.38278700 0.86935600 1.0
S S7 1 0.38273000 0.88278700 0.13064400 1.0
S S8 1 0.11331100 0.11339300 0.63896400 1.0
S S9 1 0.88668900 0.61339300 0.36103600 1.0
S S10 1 0.88611700 0.88568200 0.86454900 1.0
S S11 1 0.11388300 0.38568200 0.13545100 1.0
| [
[
5.702198835874395,
2.892261987935,
4.243892486669841
],
[
0.043911777305923994,
0.018021487934999997,
1.4261799904079078
],
[
2.873618425430251,
5.720129491707999,
4.327985433083068
],
[
2.8724921877500673,
2.845888991708,
1.3420870439946804
],
[
... | [
[
5.746110613180318,
0,
-0.07967720292225089
],
[
-3.519929428304688e-16,
5.748481,
3.519929428304688e-16
],
[
0,
0,
5.74974968
]
] | [
44,
44,
44,
44,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.82429 | 0.652 | 0.024427 | 4 | 4 | [
"Ru",
"S",
"Se"
] |
mp-1078820 | mp-1078820 | DyMgAg | # generated using pymatgen
data_DyMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60923405
_cell_length_b 7.60923405
_cell_length_c 4.27330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgAg
_chemical_formula_sum 'Dy3 Mg3 Ag3'
_cell_volume 214.27741855
_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
Dy Dy0 1 0.41420500 0.41420500 0.50000000 1
Dy Dy1 1 0.58579500 0.00000000 0.50000000 1
Dy Dy2 1 0.00000000 0.58579500 0.50000000 1
Mg Mg3 1 0.75601000 0.75601000 0.00000000 1
Mg Mg4 1 0.24399000 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.24399000 0.00000000 1
Ag Ag6 1 0.66666700 0.33333300 0.00000000 1
Ag Ag7 1 0.33333300 0.66666700 0.00000000 1
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_DyMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60923405
_cell_length_b 7.60923405
_cell_length_c 4.27330500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgAg
_chemical_formula_sum 'Dy3 Mg3 Ag3'
_cell_volume 214.27741965
_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
Dy Dy0 1 0.41420500 0.41420500 0.50000000 1.0
Dy Dy1 1 0.58579500 0.00000000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.58579500 0.50000000 1.0
Mg Mg3 1 0.75601000 0.75601000 0.00000000 1.0
Mg Mg4 1 0.24399000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.24399000 0.00000000 1.0
Ag Ag6 1 0.66666667 0.33333333 0.00000000 1.0
Ag Ag7 1 0.33333333 0.66666667 0.00000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.136652500000001,
3.860266012008427,
-2.228725603210134
],
[
2.1366525000000007,
2.729523952071886,
1.5758914138957978
],
[
2.1366525,
2.826397786862985e-16,
4.45745126031975
],
[
4.273305000000001,
1.6078428533359557,
6.680945553295111
],
[
4.2... | [
[
4.273305,
0,
2.6166446450151897e-16
],
[
2.5229463588980828e-15,
6.589789964080312,
-3.8046169789945865
],
[
0,
0,
7.60923405
]
] | [
66,
66,
66,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.270487 | 0 | 0 | 189 | 189 | [
"Ag",
"Dy",
"Mg"
] |
mp-1095476 | mp-1095476 | LaSnPd | # generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81768300
_cell_length_b 7.68787700
_cell_length_c 8.06251900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPd
_chemical_formula_sum 'La4 Sn4 Pd4'
_cell_volume 298.61759799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.01429300 0.29904600 1
La La1 1 0.25000000 0.51429300 0.20095400 1
La La2 1 0.75000000 0.98570700 0.70095400 1
La La3 1 0.75000000 0.48570700 0.79904600 1
Sn Sn4 1 0.25000000 0.18476500 0.91341900 1
Sn Sn5 1 0.25000000 0.68476500 0.58658100 1
Sn Sn6 1 0.75000000 0.81523500 0.08658100 1
Sn Sn7 1 0.75000000 0.31523500 0.41341900 1
Pd Pd8 1 0.25000000 0.30077600 0.58503800 1
Pd Pd9 1 0.25000000 0.80077600 0.91496200 1
Pd Pd10 1 0.75000000 0.69922400 0.41496200 1
Pd Pd11 1 0.75000000 0.19922400 0.08503800 1
| # generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81768300
_cell_length_b 7.68787700
_cell_length_c 8.06251900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPd
_chemical_formula_sum 'La4 Sn4 Pd4'
_cell_volume 298.61759799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.01429300 0.70095400 1.0
La La1 1 0.25000000 0.51429300 0.79904600 1.0
La La2 1 0.75000000 0.98570700 0.29904600 1.0
La La3 1 0.75000000 0.48570700 0.20095400 1.0
Sn Sn4 1 0.25000000 0.18476500 0.08658100 1.0
Sn Sn5 1 0.25000000 0.68476500 0.41341900 1.0
Sn Sn6 1 0.75000000 0.81523500 0.91341900 1.0
Sn Sn7 1 0.75000000 0.31523500 0.58658100 1.0
Pd Pd8 1 0.25000000 0.30077600 0.41496200 1.0
Pd Pd9 1 0.25000000 0.80077600 0.08503800 1.0
Pd Pd10 1 0.75000000 0.69922400 0.58503800 1.0
Pd Pd11 1 0.75000000 0.19922400 0.91496200 1.0
| [
[
1.20442075,
0.109882825961,
2.411064056874
],
[
1.2044207499999997,
3.953821325961,
1.6201954431260002
],
[
3.6132622499999996,
7.577994174039,
5.651454943126001
],
[
3.6132622499999996,
3.7340556740390003,
6.442323556874001
],
[
1.20442075,
... | [
[
4.817683,
0,
2.949980032628309e-16
],
[
-4.707466980144278e-16,
7.687877,
4.707466980144278e-16
],
[
0,
0,
8.062519
]
] | [
57,
57,
57,
57,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.924874 | 0 | 0.019224 | 62 | 62 | [
"La",
"Pd",
"Sn"
] |
mp-1178520 | mp-1178520 | CaEu4O5 | # generated using pymatgen
data_CaEu4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17650339
_cell_length_b 6.17650339
_cell_length_c 6.17650339
_cell_angle_alpha 99.61279054
_cell_angle_beta 99.61279054
_cell_angle_gamma 131.76080080
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEu4O5
_chemical_formula_sum 'Ca1 Eu4 O5'
_cell_volume 160.41781692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.79943500 0.59993300 0.39936900 1
Eu Eu2 1 0.40006700 0.79943500 0.19950200 1
Eu Eu3 1 0.59993300 0.20056500 0.80049800 1
Eu Eu4 1 0.20056500 0.40006700 0.60063100 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.29279600 0.09847800 0.39127400 1
O O7 1 0.90152200 0.29279600 0.19431800 1
O O8 1 0.09847800 0.70720400 0.80568200 1
O O9 1 0.70720400 0.90152200 0.60872600 1
| # generated using pymatgen
data_CaEu4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97229000
_cell_length_b 7.97229000
_cell_length_c 5.04796600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEu4O5
_chemical_formula_sum 'Ca2 Eu8 O10'
_cell_volume 320.83563412
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.09993350 0.29943550 0.50000000 1.0
Eu Eu3 1 0.79943550 0.40006650 0.00000000 1.0
Eu Eu4 1 0.20056450 0.59993350 0.00000000 1.0
Eu Eu5 1 0.90006650 0.70056450 0.50000000 1.0
Eu Eu6 1 0.59993350 0.79943550 0.00000000 1.0
Eu Eu7 1 0.29943550 0.90006650 0.50000000 1.0
Eu Eu8 1 0.70056450 0.09993350 0.50000000 1.0
Eu Eu9 1 0.40006650 0.20056450 0.00000000 1.0
O O10 1 0.00000000 0.00000000 0.50000000 1.0
O O11 1 0.09847800 0.29279600 0.00000000 1.0
O O12 1 0.79279600 0.40152200 0.50000000 1.0
O O13 1 0.20720400 0.59847800 0.50000000 1.0
O O14 1 0.90152200 0.70720400 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.59847800 0.79279600 0.50000000 1.0
O O17 1 0.29279600 0.90152200 0.00000000 1.0
O O18 1 0.70720400 0.09847800 0.00000000 1.0
O O19 1 0.40152200 0.20720400 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.8440451095212438,
2.2513470177531665,
2.057863164429925
],
[
3.223619471985545,
1.1246447088677198,
5.153123842108823
],
[
3.6872563067001964,
4.512615613674006,
4.117601206681064
],
[
5.066830669164498,
3.3859133047885597,
... | [
[
4.607250518531738,
0,
2.0628144389281604
],
[
2.3036252601540035,
5.637260322541726,
1.0314072198617263
],
[
0,
0,
6.17650339
]
] | [
20,
63,
63,
63,
63,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.138836 | 0 | 0.019533 | 87 | 87 | [
"Ca",
"Eu",
"O"
] |
mp-865951 | mp-865951 | Ac2IrAu | # generated using pymatgen
data_Ac2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38547657
_cell_length_b 5.38547657
_cell_length_c 5.38547657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2IrAu
_chemical_formula_sum 'Ac2 Ir1 Au1'
_cell_volume 110.44789004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.25000000 0.25000000 0.25000000 1
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ac2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61621401
_cell_length_b 7.61621401
_cell_length_c 7.61621401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2IrAu
_chemical_formula_sum 'Ac8 Ir4 Au4'
_cell_volume 441.79156105
_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
Ac Ac0 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.663959521105882,
3.2979174045535338,
8.078214855
],
[
1.5546531737019615,
1.0993058015178463,
2.6927382850000017
],
[
0,
0,
0
],
[
3.109306347403922,
2.1986116030356904,
5.385476570000002
]
] | [
[
4.663959521105883,
0,
2.6927382850000003
],
[
1.5546531737019602,
4.397223206071377,
2.6927382850000003
],
[
0,
0,
5.385476569999999
]
] | [
89,
89,
77,
79
] | [
1,
1,
1
] | -0.618028 | 0 | 0 | 225 | 225 | [
"Ac",
"Ir",
"Au"
] |
mp-864624 | mp-864624 | HoZnRh2 | # generated using pymatgen
data_HoZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56151473
_cell_length_b 4.56151473
_cell_length_c 4.56151473
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZnRh2
_chemical_formula_sum 'Ho1 Zn1 Rh2'
_cell_volume 67.11386466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_HoZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45095600
_cell_length_b 6.45095600
_cell_length_c 6.45095600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoZnRh2
_chemical_formula_sum 'Ho4 Zn4 Rh8'
_cell_volume 268.45545817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.6335917572779435,
1.8622305904482277,
4.561514730000001
],
[
0,
0,
0
],
[
3.950387635916914,
2.7933458856723425,
6.842272095
],
[
1.3167958786389726,
0.9311152952241137,
2.2807573650000013
]
] | [
[
3.9503876359169143,
0,
2.2807573650000004
],
[
1.3167958786389702,
3.724461180896458,
2.280757365000001
],
[
0,
0,
4.561514729999999
]
] | [
67,
30,
45,
45
] | [
1,
1,
1
] | -0.676474 | 0 | 0 | 225 | 225 | [
"Ho",
"Zn",
"Rh"
] |
mp-40066 | mp-40066 | CaLaMnFeO6 | # generated using pymatgen
data_CaLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48885255
_cell_length_b 7.71662253
_cell_length_c 5.50655500
_cell_angle_alpha 89.99984249
_cell_angle_beta 90.00008341
_cell_angle_gamma 90.04679671
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnFeO6
_chemical_formula_sum 'Ca2 La2 Mn2 Fe2 O12'
_cell_volume 233.23227961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50974600 0.24988300 0.53625000 1
Ca Ca1 1 0.00974300 0.74987800 0.96375100 1
La La2 1 0.99374900 0.24996900 0.02647400 1
La La3 1 0.49374200 0.74996500 0.47352100 1
Mn Mn4 1 0.49958100 0.99940700 0.00000700 1
Mn Mn5 1 0.99957800 0.49940800 0.49998900 1
Fe Fe6 1 0.99960700 0.00071500 0.50003100 1
Fe Fe7 1 0.49960600 0.50071300 0.99996900 1
O O8 1 0.57965900 0.75639500 0.01320900 1
O O9 1 0.07966100 0.25639600 0.48679100 1
O O10 1 0.22289500 0.95879100 0.21398200 1
O O11 1 0.72289300 0.45879100 0.28601800 1
O O12 1 0.21231600 0.54165600 0.22261500 1
O O13 1 0.71231600 0.04165700 0.27738600 1
O O14 1 0.92864600 0.74377600 0.51682300 1
O O15 1 0.42864200 0.24377600 0.98318500 1
O O16 1 0.27185400 0.53795900 0.71880400 1
O O17 1 0.77185500 0.03796200 0.78120000 1
O O18 1 0.28195600 0.96145200 0.72675900 1
O O19 1 0.78195200 0.46145000 0.77323400 1
| # generated using pymatgen
data_CaLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48885255
_cell_length_b 5.50655500
_cell_length_c 9.46596944
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.39325837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnFeO6
_chemical_formula_sum 'Ca2 La2 Mn2 Fe2 O12'
_cell_volume 233.23227976
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25986300 0.71375050 0.75011700 1.0
Ca Ca1 1 0.25986300 0.28624950 0.25011700 1.0
La La2 1 0.74378000 0.22352650 0.75003100 1.0
La La3 1 0.74378000 0.77647350 0.25003100 1.0
Mn Mn4 1 0.50017400 0.24999350 0.00059300 1.0
Mn Mn5 1 0.50017400 0.75000650 0.50059300 1.0
Fe Fe6 1 0.99889200 0.74996950 0.99928500 1.0
Fe Fe7 1 0.99889200 0.25003050 0.49928500 1.0
O O8 1 0.82326400 0.23679150 0.24360500 1.0
O O9 1 0.82326400 0.76320850 0.74360500 1.0
O O10 1 0.26410400 0.03601850 0.04120900 1.0
O O11 1 0.26410400 0.96398150 0.54120900 1.0
O O12 1 0.67066000 0.02738550 0.45834400 1.0
O O13 1 0.67066000 0.97261450 0.95834400 1.0
O O14 1 0.18487000 0.73317750 0.25622400 1.0
O O15 1 0.18487000 0.26682250 0.75622400 1.0
O O16 1 0.73389500 0.53119650 0.46204100 1.0
O O17 1 0.73389500 0.46880350 0.96204100 1.0
O O18 1 0.32050400 0.52324150 0.03854800 1.0
O O19 1 0.32050400 0.47675850 0.53854800 1.0
| [
[
2.797915406590822,
2.9528901187357226,
5.790646844720257
],
[
0.053470158726573715,
5.306947887779342,
1.930126149706235
],
[
5.45453970147395,
0.14578053706929514,
5.79216074487684
],
[
2.7100723417612946,
2.6074694301423933,
1.9316320194227723
],
[... | [
[
5.488850719216784,
0,
0.004483056424744616
],
[
-0.000008003966538478914,
5.506554999973376,
-0.00001513789471698971
],
[
0,
0,
7.716622530000001
]
] | [
20,
20,
57,
57,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.6977 | 1.0937 | 0.057458 | 7 | 7 | [
"Ca",
"Fe",
"La",
"Mn",
"O"
] |
mp-510040 | mp-510040 | Zr2Ni2Sn | # generated using pymatgen
data_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11124600
_cell_length_b 7.11124600
_cell_length_c 6.85395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ni2Sn
_chemical_formula_sum 'Zr8 Ni8 Sn4'
_cell_volume 346.60336953
_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 0.18331400 0.18331400 0.00000000 1
Zr Zr1 1 0.68331400 0.31668600 0.50000000 1
Zr Zr2 1 0.31668600 0.68331400 0.50000000 1
Zr Zr3 1 0.81668600 0.81668600 0.00000000 1
Zr Zr4 1 0.65494600 0.34505400 0.00000000 1
Zr Zr5 1 0.84505400 0.84505400 0.50000000 1
Zr Zr6 1 0.15494600 0.15494600 0.50000000 1
Zr Zr7 1 0.34505400 0.65494600 0.00000000 1
Ni Ni8 1 0.37463500 0.37463500 0.28476800 1
Ni Ni9 1 0.87463500 0.12536500 0.78476800 1
Ni Ni10 1 0.12536500 0.87463500 0.78476800 1
Ni Ni11 1 0.62536500 0.62536500 0.28476800 1
Ni Ni12 1 0.12536500 0.87463500 0.21523200 1
Ni Ni13 1 0.87463500 0.12536500 0.21523200 1
Ni Ni14 1 0.37463500 0.37463500 0.71523200 1
Ni Ni15 1 0.62536500 0.62536500 0.71523200 1
Sn Sn16 1 0.50000000 0.00000000 0.25000000 1
Sn Sn17 1 0.50000000 0.00000000 0.75000000 1
Sn Sn18 1 0.00000000 0.50000000 0.25000000 1
Sn Sn19 1 0.00000000 0.50000000 0.75000000 1
| # generated using pymatgen
data_Zr2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11124600
_cell_length_b 7.11124600
_cell_length_c 6.85395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ni2Sn
_chemical_formula_sum 'Zr8 Ni8 Sn4'
_cell_volume 346.60336953
_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 0.18331400 0.18331400 0.00000000 1.0
Zr Zr1 1 0.31668600 0.68331400 0.50000000 1.0
Zr Zr2 1 0.68331400 0.31668600 0.50000000 1.0
Zr Zr3 1 0.81668600 0.81668600 0.00000000 1.0
Zr Zr4 1 0.34505400 0.65494600 0.00000000 1.0
Zr Zr5 1 0.84505400 0.84505400 0.50000000 1.0
Zr Zr6 1 0.15494600 0.15494600 0.50000000 1.0
Zr Zr7 1 0.65494600 0.34505400 0.00000000 1.0
Ni Ni8 1 0.37463500 0.37463500 0.28476800 1.0
Ni Ni9 1 0.12536500 0.87463500 0.78476800 1.0
Ni Ni10 1 0.87463500 0.12536500 0.78476800 1.0
Ni Ni11 1 0.62536500 0.62536500 0.28476800 1.0
Ni Ni12 1 0.87463500 0.12536500 0.21523200 1.0
Ni Ni13 1 0.12536500 0.87463500 0.21523200 1.0
Ni Ni14 1 0.37463500 0.37463500 0.71523200 1.0
Ni Ni15 1 0.62536500 0.62536500 0.71523200 1.0
Sn Sn16 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn17 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn18 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn19 1 0.50000000 0.00000000 0.75000000 1.0
| [
[
6.853957,
1.303590949244,
1.3035909492440005
],
[
3.4269784999999997,
4.859213949244,
2.2520320507560005
],
[
3.4269785,
2.252032050756,
4.859213949244
],
[
6.853957,
5.807655050756001,
5.807655050756002
],
[
6.853957,
4.657482122716001,
... | [
[
6.853957,
0,
4.196838250771798e-16
],
[
-4.3543823259247097e-16,
7.111246,
4.3543823259247097e-16
],
[
0,
0,
7.111246
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.575356 | 0 | 0.017458 | 136 | 136 | [
"Ni",
"Sn",
"Zr"
] |
mp-866197 | mp-866197 | Li2PrPb | # generated using pymatgen
data_Li2PrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98850258
_cell_length_b 4.98850258
_cell_length_c 4.98850258
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PrPb
_chemical_formula_sum 'Li2 Pr1 Pb1'
_cell_volume 87.78000572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2PrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05480800
_cell_length_b 7.05480800
_cell_length_c 7.05480800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PrPb
_chemical_formula_sum 'Li8 Pr4 Pb4'
_cell_volume 351.12002358
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
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
| [
[
1.4400566537080708,
1.018273825129785,
2.49425129
],
[
4.320169961124212,
3.054821475389355,
7.482753869999997
],
[
2.8801133074161416,
2.0365476502595694,
4.988502579999998
],
[
0,
0,
0
]
] | [
[
4.320169961124213,
0,
2.494251289999999
],
[
1.4400566537080701,
4.07309530051914,
2.494251289999999
],
[
0,
0,
4.988502579999999
]
] | [
3,
3,
59,
82
] | [
1,
1,
1
] | -0.355902 | 0 | 0.008082 | 225 | 225 | [
"Li",
"Pb",
"Pr"
] |
mp-974973 | mp-974973 | HfZrZn2 | # generated using pymatgen
data_HfZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70174249
_cell_length_b 4.70174249
_cell_length_c 4.70174249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrZn2
_chemical_formula_sum 'Hf1 Zr1 Zn2'
_cell_volume 73.49563077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_HfZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64926800
_cell_length_b 6.64926800
_cell_length_c 6.64926800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrZn2
_chemical_formula_sum 'Hf4 Zr4 Zn8'
_cell_volume 293.98252257
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.7145522922618013,
1.919478333743807,
4.701742489999999
],
[
1.3572761461309009,
0.959739166871904,
2.350871245
],
[
4.071828438392702,
2.8792175006157104,
7.0526137349999996
]
] | [
[
4.071828438392703,
0,
2.3508712449999996
],
[
1.3572761461309002,
3.838956667487614,
2.3508712449999996
],
[
0,
0,
4.70174249
]
] | [
72,
40,
30,
30
] | [
1,
1,
1
] | -0.241271 | 0 | 0.010624 | 225 | 225 | [
"Hf",
"Zr",
"Zn"
] |
mp-758532 | mp-758532 | LiCo2CuO6 | # generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49731906
_cell_length_b 6.49731906
_cell_length_c 5.87478476
_cell_angle_alpha 76.15282658
_cell_angle_beta 76.15282658
_cell_angle_gamma 25.28882713
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2CuO6
_chemical_formula_sum 'Li1 Co2 Cu1 O6'
_cell_volume 102.70677397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.67289300 0.67289300 0.17239100 1
Co Co2 1 0.32710700 0.32710700 0.82760900 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.16453700 0.16453700 0.38023700 1
O O5 1 0.47930300 0.47930300 0.74466400 1
O O6 1 0.82534700 0.82534700 0.04646500 1
O O7 1 0.52069700 0.52069700 0.25533600 1
O O8 1 0.83546300 0.83546300 0.61976300 1
O O9 1 0.17465300 0.17465300 0.95353500 1
| # generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67948400
_cell_length_b 2.84452200
_cell_length_c 5.87478476
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.19847998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2CuO6
_chemical_formula_sum 'Li2 Co4 Cu2 O12'
_cell_volume 205.41354781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.82710700 0.50000000 0.17239100 1.0
Co Co3 1 0.67289300 0.00000000 0.82760900 1.0
Co Co4 1 0.32710700 0.00000000 0.17239100 1.0
Co Co5 1 0.17289300 0.50000000 0.82760900 1.0
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.83546300 0.00000000 0.38023700 1.0
O O9 1 0.52069700 0.00000000 0.74466400 1.0
O O10 1 0.67465300 0.50000000 0.04646500 1.0
O O11 1 0.97930300 0.50000000 0.25533600 1.0
O O12 1 0.66453700 0.50000000 0.61976300 1.0
O O13 1 0.82534700 0.00000000 0.95353500 1.0
O O14 1 0.33546300 0.50000000 0.38023700 1.0
O O15 1 0.02069700 0.50000000 0.74466400 1.0
O O16 1 0.17465300 0.00000000 0.04646500 1.0
O O17 1 0.47930300 0.00000000 0.25533600 1.0
O O18 1 0.16453700 0.00000000 0.61976300 1.0
O O19 1 0.32534700 0.50000000 0.95353500 1.0
| [
[
0,
0,
0
],
[
0.8535196956405843,
0.9818220820575733,
3.8045721998319313
],
[
1.606585780922479,
4.713498915312205,
0.6640524115223768
],
[
-0.15771469504921978,
2.8476604986848897,
-0.7030147603552276
],
[
2.198918761302759,
2.165571770076892... | [
[
2.775534866661503,
0,
-0.6226649279352364
],
[
-0.31542939009843957,
5.695320997369779,
-1.4060295207104552
],
[
0,
0,
6.49731906
]
] | [
3,
27,
27,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.201622 | 0 | 0.066214 | 12 | 12 | [
"Co",
"Cu",
"Li",
"O"
] |
mp-12109 | mp-12109 | ZrRe2 | # generated using pymatgen
data_ZrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31163402
_cell_length_b 5.31163402
_cell_length_c 8.69180200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRe2
_chemical_formula_sum 'Zr4 Re8'
_cell_volume 212.37174839
_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 0.33333300 0.66666700 0.43834300 1
Zr Zr1 1 0.66666700 0.33333300 0.93834300 1
Zr Zr2 1 0.66666700 0.33333300 0.56165700 1
Zr Zr3 1 0.33333300 0.66666700 0.06165700 1
Re Re4 1 0.65729200 0.82864600 0.75000000 1
Re Re5 1 0.34270800 0.17135400 0.25000000 1
Re Re6 1 0.82864600 0.17135400 0.25000000 1
Re Re7 1 0.17135400 0.34270800 0.75000000 1
Re Re8 1 0.17135400 0.82864600 0.75000000 1
Re Re9 1 0.82864600 0.65729200 0.25000000 1
Re Re10 1 0.00000000 0.00000000 0.50000000 1
Re Re11 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_ZrRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31163402
_cell_length_b 5.31163402
_cell_length_c 8.69180200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrRe2
_chemical_formula_sum 'Zr4 Re8'
_cell_volume 212.37174905
_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 0.33333333 0.66666667 0.43834300 1.0
Zr Zr1 1 0.66666667 0.33333333 0.93834300 1.0
Zr Zr2 1 0.66666667 0.33333333 0.56165700 1.0
Zr Zr3 1 0.33333333 0.66666667 0.06165700 1.0
Re Re4 1 0.65729200 0.82864600 0.75000000 1.0
Re Re5 1 0.34270800 0.17135400 0.25000000 1.0
Re Re6 1 0.82864600 0.17135400 0.25000000 1.0
Re Re7 1 0.17135400 0.34270800 0.75000000 1.0
Re Re8 1 0.17135400 0.82864600 0.75000000 1.0
Re Re9 1 0.82864600 0.65729200 0.25000000 1.0
Re Re10 1 0.00000000 0.00000000 0.50000000 1.0
Re Re11 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.655817001168615,
1.5333366673414874,
4.881811435914002
],
[
5.423741826463404e-16,
3.0666733346829753,
0.5359104359140003
],
[
5.423741826463404e-16,
3.0666733346829753,
3.8099905640859997
],
[
2.655817001168615,
1.5333366673414874,
8.155891564086001
... | [
[
5.311634002337229,
0,
1.5046634525155595e-15
],
[
-2.655817001168615,
4.600010002024463,
3.252437800417594e-16
],
[
0,
0,
8.691802
]
] | [
40,
40,
40,
40,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.359172 | 0 | 0 | 194 | 194 | [
"Zr",
"Re"
] |
mp-1187948 | mp-1187948 | Zn3Ni | # generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32348677
_cell_length_b 5.32348677
_cell_length_c 4.28556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000955
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ni
_chemical_formula_sum 'Zn6 Ni2'
_cell_volume 105.17950817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82960500 0.17039500 0.75000000 1
Zn Zn1 1 0.34079000 0.17039500 0.75000000 1
Zn Zn2 1 0.82960500 0.65921000 0.75000000 1
Zn Zn3 1 0.17039500 0.82960500 0.25000000 1
Zn Zn4 1 0.65921000 0.82960500 0.25000000 1
Zn Zn5 1 0.17039500 0.34079000 0.25000000 1
Ni Ni6 1 0.33333300 0.66666700 0.75000000 1
Ni Ni7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32348677
_cell_length_b 5.32348677
_cell_length_c 4.28556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ni
_chemical_formula_sum 'Zn6 Ni2'
_cell_volume 105.17951836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82960500 0.17039500 0.75000000 1.0
Zn Zn1 1 0.34079000 0.17039500 0.75000000 1.0
Zn Zn2 1 0.82960500 0.65921000 0.75000000 1.0
Zn Zn3 1 0.17039500 0.82960500 0.25000000 1.0
Zn Zn4 1 0.65921000 0.82960500 0.25000000 1.0
Zn Zn5 1 0.17039500 0.34079000 0.25000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.75000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
1.0713915000000003,
0.7855676954612034,
1.360643423198826
],
[
1.0713915000000012,
3.0391389449513198,
2.6617438915604943
],
[
1.0713915000000003,
0.7855676954612034,
3.9628436086763754
],
[
3.2141745000000017,
3.8247066404125225,
1.30110073023687
],
... | [
[
4.285566,
0,
2.624152342217363e-16
],
[
1.765075201579238e-15,
4.610274335873727,
-2.661742616564305
],
[
0,
0,
5.32348677
]
] | [
30,
30,
30,
30,
30,
30,
28,
28
] | [
1,
1,
1
] | -0.164082 | 0 | 0.033295 | 194 | 194 | [
"Ni",
"Zn"
] |
mp-1187422 | mp-1187422 | Ti2CoOs | # generated using pymatgen
data_Ti2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31517712
_cell_length_b 4.31492044
_cell_length_c 4.31502297
_cell_angle_alpha 60.00182680
_cell_angle_beta 120.00135521
_cell_angle_gamma 120.00027651
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoOs
_chemical_formula_sum 'Ti2 Co1 Os1'
_cell_volume 56.81201220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000700 0.00001200 0.99999700 1
Ti Ti1 1 0.49999300 0.49998800 0.50000300 1
Co Co2 1 0.75000300 0.25000100 0.25000100 1
Os Os3 1 0.25000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_Ti2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10239134
_cell_length_b 6.10239134
_cell_length_c 6.10239134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoOs
_chemical_formula_sum 'Ti8 Co4 Os4'
_cell_volume 227.24804972
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.25000000 1.0
Co Co8 1 0.00000000 0.50000000 0.50000000 1.0
Co Co9 1 0.00000000 0.00000000 0.00000000 1.0
Co Co10 1 0.50000000 0.50000000 0.00000000 1.0
Co Co11 1 0.50000000 0.00000000 0.50000000 1.0
Os Os12 1 0.50000000 0.50000000 0.50000000 1.0
Os Os13 1 0.50000000 0.00000000 0.00000000 1.0
Os Os14 1 0.00000000 0.50000000 0.00000000 1.0
Os Os15 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
-1.2457738515842887,
3.523205937443768,
2.1574978992008234
],
[
1.2455895267247745,
1.7616188231961663,
-2.157322887451562
],
[
2.4913409746221653,
0.8808076499898295,
0.0001267524850467238
],
[
-0.00009216242975720833,
2.6424123803199673,
0.000087505874... | [
[
3.7370425951620705,
0,
-2.157313844970258
],
[
-1.2458037482936999,
3.5232165070932893,
-2.157392337177073
],
[
0,
0,
4.31492044
]
] | [
22,
22,
27,
76
] | [
1,
1,
1
] | -0.560399 | 0 | 0 | 225 | 225 | [
"Co",
"Os",
"Ti"
] |
mp-1114420 | mp-1114420 | Rb2LiIrF6 | # generated using pymatgen
data_Rb2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95419124
_cell_length_b 5.95419124
_cell_length_c 5.95419124
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiIrF6
_chemical_formula_sum 'Rb2 Li1 Ir1 F6'
_cell_volume 149.26340337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.24356300 0.24356300 0.75643700 1
F F5 1 0.24356300 0.75643700 0.75643700 1
F F6 1 0.75643700 0.75643700 0.24356300 1
F F7 1 0.24356300 0.75643700 0.24356300 1
F F8 1 0.75643700 0.24356300 0.75643700 1
F F9 1 0.75643700 0.24356300 0.24356300 1
| # generated using pymatgen
data_Rb2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42049800
_cell_length_b 8.42049800
_cell_length_c 8.42049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiIrF6
_chemical_formula_sum 'Rb8 Li4 Ir4 F24'
_cell_volume 597.05361446
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.74356300 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.75643700 0.00000000 1.0
F F18 1 0.75643700 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74356300 1.0
F F20 1 0.00000000 0.50000000 0.25643700 1.0
F F21 1 0.00000000 0.24356300 0.00000000 1.0
F F22 1 0.74356300 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.25643700 0.50000000 1.0
F F24 1 0.75643700 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24356300 1.0
F F26 1 0.00000000 0.00000000 0.75643700 1.0
F F27 1 0.00000000 0.74356300 0.50000000 1.0
F F28 1 0.24356300 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.75643700 0.50000000 1.0
F F30 1 0.25643700 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24356300 1.0
F F32 1 0.50000000 0.50000000 0.75643700 1.0
F F33 1 0.50000000 0.24356300 0.50000000 1.0
F F34 1 0.24356300 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.25643700 0.00000000 1.0
F F36 1 0.25643700 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74356300 1.0
F F38 1 0.50000000 0.00000000 0.25643700 1.0
F F39 1 0.50000000 0.74356300 0.00000000 1.0
| [
[
5.156480872830767,
3.646182592237362,
8.93128686
],
[
1.7188269576102555,
1.215394197412454,
2.977095619999999
],
[
3.437653915220511,
2.4307883948249076,
5.95419124
],
[
0,
0,
0
],
[
1.6745706011057067,
1.1841002276174781,
5.954191239999... | [
[
5.156480872830767,
0,
2.9770956200000005
],
[
1.7188269576102555,
4.861576789649816,
2.97709562
],
[
0,
0,
5.954191239999999
]
] | [
37,
37,
3,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.561173 | 2.1225 | 0.033996 | 225 | 225 | [
"F",
"Ir",
"Li",
"Rb"
] |
mp-10712 | mp-10712 | ScRh3C | # generated using pymatgen
data_ScRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10647400
_cell_length_b 4.10647400
_cell_length_c 4.10647400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRh3C
_chemical_formula_sum 'Sc1 Rh3 C1'
_cell_volume 69.24799962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ScRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10647400
_cell_length_b 4.10647400
_cell_length_c 4.10647400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRh3C
_chemical_formula_sum 'Sc1 Rh3 C1'
_cell_volume 69.24799962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.2572450599704571e-16,
2.053237,
2.053237
],
[
2.053237,
0,
2.053237
],
[
2.053237,
2.053237,
2.5144901199409143e-16
],
[
2.053237,
2.053237,
2.0532370000000006
]
] | [
[
4.106474,
0,
2.5144901199409143e-16
],
[
-2.5144901199409143e-16,
4.106474,
2.5144901199409143e-16
],
[
0,
0,
4.106474
]
] | [
21,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.495189 | 0 | 0 | 221 | 221 | [
"Sc",
"Rh",
"C"
] |
mp-21899 | mp-21899 | UZnNi4 | # generated using pymatgen
data_UZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84034674
_cell_length_b 4.84034674
_cell_length_c 4.84034674
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UZnNi4
_chemical_formula_sum 'U1 Zn1 Ni4'
_cell_volume 80.18893060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.37620000 0.87140000 0.37620000 1
Ni Ni3 1 0.37620000 0.37620000 0.87140000 1
Ni Ni4 1 0.87140000 0.37620000 0.37620000 1
Ni Ni5 1 0.37620000 0.37620000 0.37620000 1
| # generated using pymatgen
data_UZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84528401
_cell_length_b 6.84528401
_cell_length_c 6.84528401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UZnNi4
_chemical_formula_sum 'U4 Zn4 Ni16'
_cell_volume 320.75572330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn6 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni8 1 0.62380000 0.12380000 0.12380000 1.0
Ni Ni9 1 0.87620000 0.87620000 0.62380000 1.0
Ni Ni10 1 0.62380000 0.87620000 0.87620000 1.0
Ni Ni11 1 0.87620000 0.12380000 0.37620000 1.0
Ni Ni12 1 0.62380000 0.62380000 0.62380000 1.0
Ni Ni13 1 0.87620000 0.37620000 0.12380000 1.0
Ni Ni14 1 0.62380000 0.37620000 0.37620000 1.0
Ni Ni15 1 0.87620000 0.62380000 0.87620000 1.0
Ni Ni16 1 0.12380000 0.12380000 0.62380000 1.0
Ni Ni17 1 0.37620000 0.87620000 0.12380000 1.0
Ni Ni18 1 0.12380000 0.87620000 0.37620000 1.0
Ni Ni19 1 0.37620000 0.12380000 0.87620000 1.0
Ni Ni20 1 0.12380000 0.62380000 0.12380000 1.0
Ni Ni21 1 0.37620000 0.37620000 0.62380000 1.0
Ni Ni22 1 0.12380000 0.37620000 0.87620000 1.0
Ni Ni23 1 0.37620000 0.62380000 0.37620000 1.0
| [
[
0,
0,
0
],
[
1.397287746655064,
0.9880316409286672,
2.420173370000001
],
[
3.4865123854537146,
2.4653365504452087,
6.038816592823999
],
[
2.794575493310127,
0.5082434760937061,
4.840346739999999
],
[
3.4865123854537146,
2.4653365504452087,
... | [
[
4.191863239965191,
0,
2.4201733699999997
],
[
1.397287746655063,
3.9521265637146654,
2.4201733699999997
],
[
0,
0,
4.84034674
]
] | [
92,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.280643 | 0 | 0 | 216 | 216 | [
"Ni",
"U",
"Zn"
] |
mp-541885 | mp-541885 | In3Te4 | # generated using pymatgen
data_In3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07137967
_cell_length_b 14.07137967
_cell_length_c 14.07137906
_cell_angle_alpha 17.74476978
_cell_angle_beta 17.74476978
_cell_angle_gamma 17.74477026
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Te4
_chemical_formula_sum 'In3 Te4'
_cell_volume 225.92434440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.42663300 0.42663300 0.42663300 1
In In2 1 0.57336700 0.57336700 0.57336700 1
Te Te3 1 0.12876800 0.12876800 0.12876800 1
Te Te4 1 0.87123200 0.87123200 0.87123200 1
Te Te5 1 0.29060700 0.29060700 0.29060700 1
Te Te6 1 0.70939300 0.70939300 0.70939300 1
| # generated using pymatgen
data_In3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34057589
_cell_length_b 4.34057589
_cell_length_c 41.53927882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Te4
_chemical_formula_sum 'In9 Te12'
_cell_volume 677.77304379
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.33333333 0.66666667 0.09329967 1.0
In In2 1 0.33333333 0.66666667 0.24003367 1.0
In In3 1 0.66666667 0.33333333 0.33333333 1.0
In In4 1 0.00000000 0.00000000 0.42663300 1.0
In In5 1 0.00000000 0.00000000 0.57336700 1.0
In In6 1 0.33333333 0.66666667 0.66666667 1.0
In In7 1 0.66666667 0.33333333 0.75996633 1.0
In In8 1 0.66666667 0.33333333 0.90670033 1.0
Te Te9 1 0.00000000 0.00000000 0.12876800 1.0
Te Te10 1 0.66666667 0.33333333 0.20456533 1.0
Te Te11 1 0.00000000 0.00000000 0.29060700 1.0
Te Te12 1 0.66666667 0.33333333 0.04272633 1.0
Te Te13 1 0.66666667 0.33333333 0.46210133 1.0
Te Te14 1 0.33333333 0.66666667 0.53789867 1.0
Te Te15 1 0.66666667 0.33333333 0.62394033 1.0
Te Te16 1 0.33333333 0.66666667 0.37605967 1.0
Te Te17 1 0.33333333 0.66666667 0.79543467 1.0
Te Te18 1 0.00000000 0.00000000 0.87123200 1.0
Te Te19 1 0.33333333 0.66666667 0.95727367 1.0
Te Te20 1 0.00000000 0.00000000 0.70939300 1.0
| [
[
0,
0,
0
],
[
2.722219027718179,
1.5972078310538564,
10.70404553506705
],
[
3.658485295946841,
2.146543428351432,
4.706262774620596
],
[
0.8216305343496974,
0.4820753621711002,
8.807960285229539
],
[
5.559073789315323,
3.2616758972341886,
... | [
[
4.288637929464524,
0,
0.6694646248438214
],
[
2.092066394200497,
3.743751259405289,
0.6694646248438214
],
[
0,
0,
14.07137906
]
] | [
49,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.481303 | 0 | 0.068132 | 166 | 166 | [
"In",
"Te"
] |
mp-973109 | mp-973109 | NdYIr2 | # generated using pymatgen
data_NdYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94545674
_cell_length_b 4.94545674
_cell_length_c 4.94545674
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdYIr2
_chemical_formula_sum 'Nd1 Y1 Ir2'
_cell_volume 85.52719425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NdYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99393199
_cell_length_b 6.99393199
_cell_length_c 6.99393199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdYIr2
_chemical_formula_sum 'Nd4 Y4 Ir8'
_cell_volume 342.10877611
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.855260780104649,
2.018974259667989,
4.945456739999999
],
[
0,
0,
0
],
[
4.282891170156973,
3.028461389501984,
7.41818511
],
[
1.4276303900523244,
1.0094871298339942,
2.47272837
]
] | [
[
4.282891170156974,
0,
2.4727283699999996
],
[
1.427630390052324,
4.037948519335979,
2.4727283699999996
],
[
0,
0,
4.94545674
]
] | [
60,
39,
77,
77
] | [
1,
1,
1
] | -0.665974 | 0 | 0.075206 | 225 | 225 | [
"Nd",
"Y",
"Ir"
] |
mp-10135 | mp-10135 | YbBPd3 | # generated using pymatgen
data_YbBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28195000
_cell_length_b 4.28195000
_cell_length_c 4.28195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBPd3
_chemical_formula_sum 'Yb1 B1 Pd3'
_cell_volume 78.50996347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1
Pd Pd4 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_YbBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28195000
_cell_length_b 4.28195000
_cell_length_c 4.28195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBPd3
_chemical_formula_sum 'Yb1 B1 Pd3'
_cell_volume 78.50996347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.140975,
2.140975,
2.1409750000000005
],
[
2.140975,
0,
2.140975
],
[
-1.3109690904022522e-16,
2.140975,
2.140975
],
[
2.140975,
2.140975,
2.6219381808045044e-16
]
] | [
[
4.28195,
0,
2.6219381808045044e-16
],
[
-2.6219381808045044e-16,
4.28195,
2.6219381808045044e-16
],
[
0,
0,
4.28195
]
] | [
70,
5,
46,
46,
46
] | [
1,
1,
1
] | -0.657842 | 0 | 0 | 221 | 221 | [
"Yb",
"B",
"Pd"
] |
mp-5971 | mp-5971 | YBPt2 | # generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35950570
_cell_length_b 5.35950570
_cell_length_c 7.99425700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBPt2
_chemical_formula_sum 'Y3 B3 Pt6'
_cell_volume 198.86494203
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.33333300 1
Y Y1 1 0.00000000 0.50000000 0.66666700 1
Y Y2 1 0.50000000 0.00000000 0.00000000 1
B B3 1 0.00000000 0.50000000 0.16666700 1
B B4 1 0.50000000 0.50000000 0.83333300 1
B B5 1 0.50000000 0.00000000 0.50000000 1
Pt Pt6 1 0.30480900 0.15240500 0.66666700 1
Pt Pt7 1 0.15240500 0.84759500 0.33333300 1
Pt Pt8 1 0.84759500 0.69519100 0.00000000 1
Pt Pt9 1 0.84759500 0.15240500 0.33333300 1
Pt Pt10 1 0.15240500 0.30480900 0.00000000 1
Pt Pt11 1 0.69519100 0.84759500 0.66666700 1
| # generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35950570
_cell_length_b 5.35950570
_cell_length_c 7.99425700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBPt2
_chemical_formula_sum 'Y3 B3 Pt6'
_cell_volume 198.86493467
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.33333333 1.0
Y Y1 1 0.00000000 0.50000000 0.66666667 1.0
Y Y2 1 0.50000000 0.00000000 0.00000000 1.0
B B3 1 0.00000000 0.50000000 0.16666667 1.0
B B4 1 0.50000000 0.50000000 0.83333333 1.0
B B5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.30480900 0.15240450 0.66666667 1.0
Pt Pt7 1 0.15240450 0.84759550 0.33333333 1.0
Pt Pt8 1 0.84759550 0.69519100 0.00000000 1.0
Pt Pt9 1 0.84759550 0.15240450 0.33333333 1.0
Pt Pt10 1 0.15240450 0.30480900 0.00000000 1.0
Pt Pt11 1 0.69519100 0.84759550 0.66666667 1.0
| [
[
2.6797530006765524,
7.56579675287123e-17,
5.3295046666666686
],
[
4.019629501014829,
2.3207340004671737,
2.664752333333335
],
[
1.3398765003382762,
2.3207340004671737,
7.994257000000001
],
[
4.019629501014829,
2.3207340004671737,
6.661878168581001
],
... | [
[
5.359506001353105,
0,
1.51822448614219e-15
],
[
-2.6797530006765524,
4.641468000934347,
3.281750750258497e-16
],
[
0,
0,
7.994257
]
] | [
39,
39,
39,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.001411 | 0 | 0 | 180 | 180 | [
"Y",
"B",
"Pt"
] |
mp-10960 | mp-10960 | Tb2Ti2S2O5 | # generated using pymatgen
data_Tb2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83613164
_cell_length_b 11.83613164
_cell_length_c 11.83613164
_cell_angle_alpha 161.50064903
_cell_angle_beta 161.50064903
_cell_angle_gamma 26.27825785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ti2S2O5
_chemical_formula_sum 'Tb2 Ti2 S2 O5'
_cell_volume 166.87837037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83334600 0.83334600 0.00000000 1
Tb Tb1 1 0.16665400 0.16665400 0.00000000 1
Ti Ti2 1 0.42127000 0.42127000 0.00000000 1
Ti Ti3 1 0.57873000 0.57873000 0.00000000 1
S S4 1 0.29494500 0.29494500 0.00000000 1
S S5 1 0.70505500 0.70505500 0.00000000 1
O O6 1 0.90058300 0.40058300 0.50000000 1
O O7 1 0.40058300 0.90058300 0.50000000 1
O O8 1 0.09941700 0.59941700 0.50000000 1
O O9 1 0.59941700 0.09941700 0.50000000 1
O O10 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Tb2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80500800
_cell_length_b 3.80500800
_cell_length_c 23.05254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ti2S2O5
_chemical_formula_sum 'Tb4 Ti4 S4 O10'
_cell_volume 333.75674080
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.66665400 1.0
Tb Tb1 1 0.00000000 0.00000000 0.83334600 1.0
Tb Tb2 1 0.00000000 0.00000000 0.16665400 1.0
Tb Tb3 1 0.50000000 0.50000000 0.33334600 1.0
Ti Ti4 1 0.00000000 0.00000000 0.57873000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.92127000 1.0
Ti Ti6 1 0.50000000 0.50000000 0.07873000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.42127000 1.0
S S8 1 0.00000000 0.00000000 0.70505500 1.0
S S9 1 0.50000000 0.50000000 0.79494500 1.0
S S10 1 0.50000000 0.50000000 0.20505500 1.0
S S11 1 0.00000000 0.00000000 0.29494500 1.0
O O12 1 0.50000000 0.00000000 0.59941700 1.0
O O13 1 0.00000000 0.50000000 0.59941700 1.0
O O14 1 0.00000000 0.50000000 0.90058300 1.0
O O15 1 0.50000000 0.00000000 0.90058300 1.0
O O16 1 0.50000000 0.50000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.09941700 1.0
O O18 1 0.50000000 0.00000000 0.09941700 1.0
O O19 1 0.50000000 0.00000000 0.40058300 1.0
O O20 1 0.00000000 0.50000000 0.40058300 1.0
O O21 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
3.04665448606088,
3.1285571293935304,
6.871696319363902
],
[
0.6092753270790162,
0.6256543618640388,
3.74122436627743
],
[
1.5401335523814441,
1.5815366749220756,
9.457112273222922
],
[
2.115796260758452,
2.1726748163354923,
1.1558084124184056
],
[
... | [
[
3.7555325353093414,
0,
-0.6116054770104895
],
[
-0.09960272216944453,
3.754211491257568,
-0.6116054773481814
],
[
0,
0,
11.83613164
]
] | [
65,
65,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.311118 | 0.7013 | 0 | 139 | 139 | [
"Tb",
"Ti",
"S",
"O"
] |
mp-12826 | mp-12826 | Sb8Te3 | # generated using pymatgen
data_Sb8Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.75575724
_cell_length_b 21.75575724
_cell_length_c 21.75575734
_cell_angle_alpha 11.54138244
_cell_angle_beta 11.54138244
_cell_angle_gamma 11.54138176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb8Te3
_chemical_formula_sum 'Sb8 Te3'
_cell_volume 358.18520817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.17838900 0.17838900 0.17838900 1
Sb Sb1 1 0.36371900 0.36371900 0.36371900 1
Sb Sb2 1 0.63628100 0.63628100 0.63628100 1
Sb Sb3 1 0.82161100 0.82161100 0.82161100 1
Sb Sb4 1 0.54770100 0.54770100 0.54770100 1
Sb Sb5 1 0.09536100 0.09536100 0.09536100 1
Sb Sb6 1 0.90463900 0.90463900 0.90463900 1
Sb Sb7 1 0.45229900 0.45229900 0.45229900 1
Te Te8 1 0.27683500 0.27683500 0.27683500 1
Te Te9 1 0.72316400 0.72316500 0.72316400 1
Te Te10 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sb8Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37496813
_cell_length_b 4.37496813
_cell_length_c 64.82588782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb8Te3
_chemical_formula_sum 'Sb24 Te9'
_cell_volume 1074.55560336
_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
Sb Sb0 1 0.33333333 0.66666667 0.84505567 1.0
Sb Sb1 1 0.66666667 0.33333333 0.69705233 1.0
Sb Sb2 1 0.66666667 0.33333333 0.96961433 1.0
Sb Sb3 1 0.00000000 0.00000000 0.82161100 1.0
Sb Sb4 1 0.66666667 0.33333333 0.88103433 1.0
Sb Sb5 1 0.33333333 0.66666667 0.76202767 1.0
Sb Sb6 1 0.00000000 0.00000000 0.90463900 1.0
Sb Sb7 1 0.66666667 0.33333333 0.78563233 1.0
Sb Sb8 1 0.00000000 0.00000000 0.17838900 1.0
Sb Sb9 1 0.33333333 0.66666667 0.03038567 1.0
Sb Sb10 1 0.33333333 0.66666667 0.30294767 1.0
Sb Sb11 1 0.66666667 0.33333333 0.15494433 1.0
Sb Sb12 1 0.33333333 0.66666667 0.21436767 1.0
Sb Sb13 1 0.00000000 0.00000000 0.09536100 1.0
Sb Sb14 1 0.66666667 0.33333333 0.23797233 1.0
Sb Sb15 1 0.33333333 0.66666667 0.11896567 1.0
Sb Sb16 1 0.66666667 0.33333333 0.51172233 1.0
Sb Sb17 1 0.00000000 0.00000000 0.36371900 1.0
Sb Sb18 1 0.00000000 0.00000000 0.63628100 1.0
Sb Sb19 1 0.33333333 0.66666667 0.48827767 1.0
Sb Sb20 1 0.00000000 0.00000000 0.54770100 1.0
Sb Sb21 1 0.66666667 0.33333333 0.42869433 1.0
Sb Sb22 1 0.33333333 0.66666667 0.57130567 1.0
Sb Sb23 1 0.00000000 0.00000000 0.45229900 1.0
Te Te24 1 0.33333333 0.66666667 0.94350167 1.0
Te Te25 1 0.00000000 0.00000000 0.72316500 1.0
Te Te26 1 0.00000000 0.00000000 0.00000000 1.0
Te Te27 1 0.00000000 0.00000000 0.27683500 1.0
Te Te28 1 0.66666667 0.33333333 0.05649833 1.0
Te Te29 1 0.66666667 0.33333333 0.33333333 1.0
Te Te30 1 0.66666667 0.33333333 0.61016833 1.0
Te Te31 1 0.33333333 0.66666667 0.38983167 1.0
Te Te32 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
1.1607715701273023,
0.6747347654038744,
10.269737612305777
],
[
2.366708007305004,
1.3757230218115013,
20.09256166531179
],
[
4.1402603042349595,
2.406655742595915,
2.542978961110335
],
[
5.346196741412661,
3.1076439990035416,
12.365803014116347
],
[... | [
[
4.352797110165972,
0,
0.4398916432110629
],
[
2.154171201373991,
3.7823787644074165,
0.4398916432110629
],
[
0,
0,
21.75575734
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.180585 | 0 | 0.002968 | 166 | 166 | [
"Sb",
"Te"
] |
mp-999336 | mp-999336 | NdPd | # generated using pymatgen
data_NdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79864141
_cell_length_b 5.79864141
_cell_length_c 4.67676300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.02392517
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPd
_chemical_formula_sum 'Nd2 Pd2'
_cell_volume 98.91123575
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86376800 0.13623200 0.75000000 1
Nd Nd1 1 0.13623200 0.86376800 0.25000000 1
Pd Pd2 1 0.58630900 0.41369100 0.75000000 1
Pd Pd3 1 0.41369100 0.58630900 0.25000000 1
| # generated using pymatgen
data_NdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86897000
_cell_length_b 10.93288800
_cell_length_c 4.67676300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPd
_chemical_formula_sum 'Nd4 Pd4'
_cell_volume 197.82247138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.63623200 0.75000000 1.0
Nd Nd1 1 0.00000000 0.86376800 0.25000000 1.0
Nd Nd2 1 0.00000000 0.13623200 0.75000000 1.0
Nd Nd3 1 0.50000000 0.36376800 0.25000000 1.0
Pd Pd4 1 0.50000000 0.91369100 0.75000000 1.0
Pd Pd5 1 0.00000000 0.58630900 0.25000000 1.0
Pd Pd6 1 0.00000000 0.41369100 0.75000000 1.0
Pd Pd7 1 0.50000000 0.08630900 0.25000000 1.0
| [
[
3.150439350840051,
3.50757225,
3.1038314898089414
],
[
0.4968818636990976,
1.16919075,
1.4040826797088708
],
[
2.138457253975234,
3.50757225,
0.2441848852715094
],
[
1.508863960563915,
1.16919075,
4.263729284246304
]
] | [
[
3.6473212145391476,
0,
-1.2907272404821872
],
[
7.520808507469655e-16,
4.676763,
2.863691419160387e-16
],
[
0,
0,
5.79864141
]
] | [
60,
60,
46,
46
] | [
1,
1,
1
] | -0.814072 | 0 | 0 | 63 | 63 | [
"Nd",
"Pd"
] |
mp-1077830 | mp-1077830 | Pr2GeRh3 | # generated using pymatgen
data_Pr2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23760723
_cell_length_b 5.23760723
_cell_length_c 5.23760683
_cell_angle_alpha 66.03429684
_cell_angle_beta 66.03429684
_cell_angle_gamma 66.03429906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2GeRh3
_chemical_formula_sum 'Pr2 Ge1 Rh3'
_cell_volume 114.86058532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62810300 0.62810300 0.62810300 1
Pr Pr1 1 0.37189700 0.37189700 0.37189700 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1
Rh Rh4 1 0.50000000 0.00000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Pr2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70783981
_cell_length_b 5.70783981
_cell_length_c 12.21288046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2GeRh3
_chemical_formula_sum 'Pr6 Ge3 Rh9'
_cell_volume 344.58176442
_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
Pr Pr0 1 0.33333333 0.66666667 0.29476967 1.0
Pr Pr1 1 0.33333333 0.66666667 0.03856367 1.0
Pr Pr2 1 0.00000000 0.00000000 0.62810300 1.0
Pr Pr3 1 0.00000000 0.00000000 0.37189700 1.0
Pr Pr4 1 0.66666667 0.33333333 0.96143633 1.0
Pr Pr5 1 0.66666667 0.33333333 0.70523033 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.33333333 1.0
Ge Ge8 1 0.33333333 0.66666667 0.66666667 1.0
Rh Rh9 1 0.16666667 0.33333333 0.83333333 1.0
Rh Rh10 1 0.33333333 0.16666667 0.16666667 1.0
Rh Rh11 1 0.83333333 0.16666667 0.16666667 1.0
Rh Rh12 1 0.83333333 0.66666667 0.16666667 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh16 1 0.66666667 0.83333333 0.83333333 1.0
Rh Rh17 1 0.16666667 0.83333333 0.83333333 1.0
| [
[
2.2940697125499714,
1.7040489491964543,
3.53024393062505
],
[
3.8744923155114845,
2.877996480576989,
5.962287417100397
],
[
0,
0,
0
],
[
0,
0,
2.618803415
],
[
0.6912476966246058,
2.2910227148867217,
6.301337959431361
],
[
3.77552... | [
[
4.786066634812244,
0,
2.127462258862723
],
[
1.3824953932492117,
4.582045429773443,
2.127462258862723
],
[
0,
0,
5.23760683
]
] | [
59,
59,
32,
45,
45,
45
] | [
1,
1,
1
] | -0.764252 | 0 | 0 | 166 | 166 | [
"Ge",
"Pr",
"Rh"
] |
mp-1190479 | mp-1190479 | Na2Ni3P2(HO5)2 | # generated using pymatgen
data_Na2Ni3P2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98507992
_cell_length_b 5.74283200
_cell_length_c 7.78789051
_cell_angle_alpha 111.63562962
_cell_angle_beta 102.93212725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ni3P2(HO5)2
_chemical_formula_sum 'Na2 Ni3 P2 H2 O10'
_cell_volume 201.15145597
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71567800 0.76489100 0.52978200 1
Na Na1 1 0.28432200 0.23510900 0.47021800 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.73177800 0.00000000 1
Ni Ni4 1 0.50000000 0.26822200 0.00000000 1
P P5 1 0.09619900 0.62377500 0.24755000 1
P P6 1 0.90380100 0.37622500 0.75245000 1
H H7 1 0.24761800 0.85984100 0.71968200 1
H H8 1 0.75238200 0.14015900 0.28031800 1
O O9 1 0.22887600 0.40709000 0.81417900 1
O O10 1 0.77112400 0.59291000 0.18582100 1
O O11 1 0.78265700 0.63843900 0.82631700 1
O O12 1 0.78265700 0.18787700 0.82631700 1
O O13 1 0.21734300 0.36156100 0.17368300 1
O O14 1 0.21734300 0.81212300 0.17368300 1
O O15 1 0.28900600 0.92946900 0.85893900 1
O O16 1 0.71099400 0.07053100 0.14106100 1
O O17 1 0.19061400 0.73316400 0.46632700 1
O O18 1 0.80938600 0.26683600 0.53367300 1
| # generated using pymatgen
data_Na2Ni3P2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.47842654
_cell_length_b 5.74283200
_cell_length_c 4.98507992
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.93132597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ni3P2(HO5)2
_chemical_formula_sum 'Na4 Ni6 P4 H4 O20'
_cell_volume 402.30291209
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26489100 0.50000000 0.71567800 1.0
Na Na1 1 0.23510900 0.00000000 0.28432200 1.0
Na Na2 1 0.76489100 0.00000000 0.71567800 1.0
Na Na3 1 0.73510900 0.50000000 0.28432200 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.73177800 0.50000000 1.0
Ni Ni6 1 0.00000000 0.26822200 0.50000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.23177800 0.50000000 1.0
Ni Ni9 1 0.50000000 0.76822200 0.50000000 1.0
P P10 1 0.12377500 0.50000000 0.09619900 1.0
P P11 1 0.37622500 0.00000000 0.90380100 1.0
P P12 1 0.62377500 0.00000000 0.09619900 1.0
P P13 1 0.87622500 0.50000000 0.90380100 1.0
H H14 1 0.35984100 0.50000000 0.24761800 1.0
H H15 1 0.14015900 0.00000000 0.75238200 1.0
H H16 1 0.85984100 0.00000000 0.24761800 1.0
H H17 1 0.64015900 0.50000000 0.75238200 1.0
O O18 1 0.40708950 0.00000000 0.22887600 1.0
O O19 1 0.09291050 0.50000000 0.77112400 1.0
O O20 1 0.41315850 0.22528050 0.78265700 1.0
O O21 1 0.41315850 0.77471950 0.78265700 1.0
O O22 1 0.08684150 0.27471950 0.21734300 1.0
O O23 1 0.08684150 0.72528050 0.21734300 1.0
O O24 1 0.42946950 0.50000000 0.28900600 1.0
O O25 1 0.07053050 0.00000000 0.71099400 1.0
O O26 1 0.23316350 0.50000000 0.19061400 1.0
O O27 1 0.26683650 0.00000000 0.80938600 1.0
O O28 1 0.90708950 0.50000000 0.22887600 1.0
O O29 1 0.59291050 0.00000000 0.77112400 1.0
O O30 1 0.91315850 0.72528050 0.78265700 1.0
O O31 1 0.91315850 0.27471950 0.78265700 1.0
O O32 1 0.58684150 0.77471950 0.21734300 1.0
O O33 1 0.58684150 0.22528050 0.21734300 1.0
O O34 1 0.92946950 0.00000000 0.28900600 1.0
O O35 1 0.57053050 0.50000000 0.71099400 1.0
O O36 1 0.73316350 0.00000000 0.19061400 1.0
O O37 1 0.76683650 0.50000000 0.80938600 1.0
| [
[
1.2671079353680224,
1.2498505527826358,
2.8469849036268235
],
[
3.1053312343784363,
4.066196696717111,
1.7078639211599904
],
[
0,
0,
0
],
[
2.0735294738059524,
3.8901664241444265,
-2.1072869940888466
],
[
2.298909695940506,
1.425880825355321,... | [
[
4.858637648753426,
0,
-1.1156442116118348
],
[
-0.4861984790069672,
5.316047249499747,
-2.1173974733907404
],
[
0,
0,
7.787890509789389
]
] | [
11,
11,
28,
28,
28,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.024609 | 3.9031 | 0.00734 | 12 | 12 | [
"H",
"Na",
"Ni",
"O",
"P"
] |
mp-1224340 | mp-1224340 | HfNbCN | # generated using pymatgen
data_HfNbCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57621277
_cell_length_b 5.57621277
_cell_length_c 5.57621299
_cell_angle_alpha 33.37231315
_cell_angle_beta 33.37231315
_cell_angle_gamma 33.37231546
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbCN
_chemical_formula_sum 'Hf1 Nb1 C1 N1'
_cell_volume 46.71717394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00174600 0.00174600 0.00174600 1
Nb Nb1 1 0.49697300 0.49697300 0.49697300 1
C C2 1 0.75053400 0.75053400 0.75053400 1
N N3 1 0.25074700 0.25074700 0.25074700 1
| # generated using pymatgen
data_HfNbCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20218592
_cell_length_b 3.20218592
_cell_length_c 15.78243845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbCN
_chemical_formula_sum 'Hf3 Nb3 C3 N3'
_cell_volume 140.15152375
_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
Hf Hf0 1 0.00000000 0.00000000 0.00174600 1.0
Hf Hf1 1 0.66666667 0.33333333 0.33507933 1.0
Hf Hf2 1 0.33333333 0.66666667 0.66841267 1.0
Nb Nb3 1 0.33333333 0.66666667 0.16363967 1.0
Nb Nb4 1 0.00000000 0.00000000 0.49697300 1.0
Nb Nb5 1 0.66666667 0.33333333 0.83030633 1.0
C C6 1 0.66666667 0.33333333 0.08386733 1.0
C C7 1 0.33333333 0.66666667 0.41720067 1.0
C C8 1 0.00000000 0.00000000 0.75053400 1.0
N N9 1 0.00000000 0.00000000 0.25074700 1.0
N N10 1 0.66666667 0.33333333 0.58408033 1.0
N N11 1 0.33333333 0.66666667 0.91741367 1.0
| [
[
0.007792781853225614,
0.004768902279513213,
5.550215474001737
],
[
2.2180997571266285,
1.35739729241496,
3.7526186958047147
],
[
3.3497982448046013,
2.049956072996661,
5.55336997100765
],
[
1.1191389870279285,
0.684872817801317,
1.8426510518461856
]
] | [
[
3.067347814144123,
0,
0.9194409058867624
],
[
1.395872033064133,
2.7313300569949677,
0.9194409058867624
],
[
0,
0,
5.57621299
]
] | [
72,
41,
6,
7
] | [
1,
1,
1
] | -1.160868 | 0 | 0.053399 | 160 | 160 | [
"C",
"Hf",
"N",
"Nb"
] |
mp-1185434 | mp-1185434 | LiSnPt2 | # generated using pymatgen
data_LiSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49798402
_cell_length_b 4.49798402
_cell_length_c 4.49798402
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnPt2
_chemical_formula_sum 'Li1 Sn1 Pt2'
_cell_volume 64.34854417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LiSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36111000
_cell_length_b 6.36111000
_cell_length_c 6.36111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSnPt2
_chemical_formula_sum 'Li4 Sn4 Pt8'
_cell_volume 257.39417721
_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
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.596912284757635,
1.8362942866987728,
4.497984019999998
],
[
0,
0,
0
],
[
3.895368427136452,
2.75444143004816,
6.746976029999999
],
[
1.2984561423788168,
0.9181471433493861,
2.248992009999999
]
] | [
[
3.8953684271364524,
0,
2.2489920099999994
],
[
1.2984561423788163,
3.6725885733975474,
2.24899201
],
[
0,
0,
4.497984019999999
]
] | [
3,
50,
78,
78
] | [
1,
1,
1
] | -0.588607 | 0 | 0.001358 | 225 | 225 | [
"Li",
"Pt",
"Sn"
] |
mp-16377 | mp-16377 | Ho(SiPt)2 | # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19270400
_cell_length_b 4.19270400
_cell_length_c 9.86578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiPt)2
_chemical_formula_sum 'Ho2 Si4 Pt4'
_cell_volume 173.42829897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74661500 1
Ho Ho1 1 0.50000000 0.00000000 0.25338500 1
Si Si2 1 0.00000000 0.50000000 0.13444800 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.50000000 0.00000000 0.86555200 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.62419900 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.50000000 0.50000000 0.00000000 1
Pt Pt9 1 0.00000000 0.50000000 0.37580100 1
| # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19270400
_cell_length_b 4.19270400
_cell_length_c 9.86578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiPt)2
_chemical_formula_sum 'Ho2 Si4 Pt4'
_cell_volume 173.42829897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74661500 1.0
Ho Ho1 1 0.50000000 0.00000000 0.25338500 1.0
Si Si2 1 0.00000000 0.50000000 0.13444800 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.86555200 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.62419900 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.37580100 1.0
| [
[
-1.283645383343076e-16,
2.096352,
7.365941574545
],
[
2.096352,
0,
2.4998414254550005
],
[
-1.283645383343076e-16,
2.096352,
1.3264347927840003
],
[
2.096352,
2.096352,
4.9328915
],
[
2.096352,
0,
8.539348207216001
],
[
0,
0,
... | [
[
4.192704,
0,
2.567290766686152e-16
],
[
-2.567290766686152e-16,
4.192704,
2.567290766686152e-16
],
[
0,
0,
9.865783
]
] | [
67,
67,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.076112 | 0 | 0 | 129 | 129 | [
"Ho",
"Pt",
"Si"
] |
mp-1518084 | mp-1518084 | Sr2LaBiO6 | # generated using pymatgen
data_Sr2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05209991
_cell_length_b 6.21867757
_cell_length_c 8.67374762
_cell_angle_alpha 89.99961497
_cell_angle_beta 89.69085750
_cell_angle_gamma 89.99888675
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaBiO6
_chemical_formula_sum 'Sr4 La2 Bi2 O12'
_cell_volume 326.44091586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51263476 0.54819407 0.25054800 1
Sr Sr1 1 0.98733619 0.04819190 0.24941461 1
Sr Sr2 1 0.48736524 0.45180593 0.74945200 1
Sr Sr3 1 0.01266381 0.95180810 0.75058539 1
La La4 1 0.50000000 -0.00000000 -0.00000000 1
La La5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 -0.00000000 1
Bi Bi7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.18243540 0.21324146 0.94183163 1
O O9 1 0.31757307 0.71319834 0.55818401 1
O O10 1 0.81756460 0.78675854 0.05816837 1
O O11 1 0.68242693 0.28680166 0.44181599 1
O O12 1 0.28686677 0.68918160 0.94625392 1
O O13 1 0.21309150 0.18917151 0.55376614 1
O O14 1 0.71313323 0.31081840 0.05374608 1
O O15 1 0.78690850 0.81082849 0.44623386 1
O O16 1 0.39458009 0.95581015 0.26462310 1
O O17 1 0.10537013 0.45579421 0.23539798 1
O O18 1 0.60541991 0.04418985 0.73537690 1
O O19 1 0.89462987 0.54420579 0.76460202 1
| # generated using pymatgen
data_Sr2LaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05209991
_cell_length_b 6.21867757
_cell_length_c 10.54966071
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.69732222
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LaBiO6
_chemical_formula_sum 'Sr4 La2 Bi2 O12'
_cell_volume 326.44091644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23681724 0.95180593 0.24945200 1.0
Sr Sr1 1 0.76318276 0.45180593 0.25054800 1.0
Sr Sr2 1 0.76318276 0.04819407 0.75054800 1.0
Sr Sr3 1 0.23681724 0.54819407 0.74945200 1.0
La La4 1 0.50000000 0.50000000 0.50000000 1.0
La La5 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.87573297 0.28675854 0.55816837 1.0
O O9 1 0.12426703 0.78675854 0.94183163 1.0
O O10 1 0.12426703 0.71324146 0.44183163 1.0
O O11 1 0.87573297 0.21324146 0.05816837 1.0
O O12 1 0.76687931 0.81081840 0.55374608 1.0
O O13 1 0.23312069 0.31081840 0.94625392 1.0
O O14 1 0.23312069 0.18918160 0.44625392 1.0
O O15 1 0.76687931 0.68918160 0.05374608 1.0
O O16 1 0.34079681 0.54418985 0.23537690 1.0
O O17 1 0.65920319 0.04418985 0.26462310 1.0
O O18 1 0.65920319 0.45581015 0.76462310 1.0
O O19 1 0.34079681 0.95581015 0.73537690 1.0
| [
[
3.1025377393511993,
3.4090421663979256,
2.1899527447248857
],
[
5.975376100225664,
0.29968988752255604,
2.1956021426185073
],
[
2.9495946808949753,
2.8096354022921655,
6.516490941405616
],
[
0.07675632002050999,
5.918987681167535,
6.5108415435119955
],... | [
[
6.052011815822682,
0,
0.03265427636090329
],
[
0.0001206044234931036,
6.218677568690091,
0.00004178976959840935
],
[
0,
0,
8.67374762
]
] | [
38,
38,
38,
38,
57,
57,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.806919 | 1.7341 | 0 | 14 | 14 | [
"Bi",
"La",
"O",
"Sr"
] |
mp-1091384 | mp-1091384 | NbTl3S4 | # generated using pymatgen
data_NbTl3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77220607
_cell_length_b 6.77220607
_cell_length_c 6.77220607
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTl3S4
_chemical_formula_sum 'Nb1 Tl3 S4'
_cell_volume 239.09395948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.33922000 0.00000000 0.00000000 1
S S5 1 0.00000000 0.33922000 0.00000000 1
S S6 1 0.00000000 0.00000000 0.33922000 1
S S7 1 0.66078000 0.66078000 0.66078000 1
| # generated using pymatgen
data_NbTl3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81987000
_cell_length_b 7.81987000
_cell_length_c 7.81987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTl3S4
_chemical_formula_sum 'Nb2 Tl6 S8'
_cell_volume 478.18791813
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl6 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.00000000 0.50000000 1.0
S S8 1 0.16961000 0.16961000 0.83039000 1.0
S S9 1 0.83039000 0.16961000 0.16961000 1.0
S S10 1 0.16961000 0.83039000 0.16961000 1.0
S S11 1 0.33039000 0.33039000 0.33039000 1.0
S S12 1 0.66961000 0.66961000 0.33039000 1.0
S S13 1 0.33039000 0.66961000 0.66961000 1.0
S S14 1 0.66961000 0.33039000 0.66961000 1.0
S S15 1 0.83039000 0.83039000 0.83039000 1.0
| [
[
0,
0,
0
],
[
-4.440892098500626e-16,
5.529483101339767,
-4.440892098500626e-16
],
[
1.5962242788728584,
2.7647415506698834,
4.514804046416451
],
[
4.788672836618576,
2.764741550669883,
-7.506466559448199e-10
],
[
3.192448557745717,
5.52948310... | [
[
6.384897115491435,
0,
-2.2574020243341955
],
[
-3.192448557745718,
5.529483101339767,
-2.2574020228329026
],
[
0,
0,
6.77220607
]
] | [
41,
81,
81,
81,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.901306 | 2.6754 | 0 | 217 | 217 | [
"Nb",
"S",
"Tl"
] |
mp-1232317 | mp-1232317 | K2ZnSe2 | # generated using pymatgen
data_K2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19011181
_cell_length_b 8.19011181
_cell_length_c 8.19011181
_cell_angle_alpha 132.88637997
_cell_angle_beta 128.96539840
_cell_angle_gamma 71.97706541
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnSe2
_chemical_formula_sum 'K4 Zn2 Se4'
_cell_volume 306.12452812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81154100 0.64143800 0.17010400 1
K K1 1 0.18845900 0.35856200 0.82989600 1
K K2 1 0.47133400 0.14143800 0.32989600 1
K K3 1 0.52866600 0.85856200 0.67010400 1
Zn Zn4 1 0.00000000 0.75000000 0.75000000 1
Zn Zn5 1 0.00000000 0.25000000 0.25000000 1
Se Se6 1 0.70550400 0.39508900 0.31041500 1
Se Se7 1 0.29449600 0.60491100 0.68958500 1
Se Se8 1 0.08467300 0.89508900 0.18958500 1
Se Se9 1 0.91532700 0.10491100 0.81041500 1
| # generated using pymatgen
data_K2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54649000
_cell_length_b 7.05633200
_cell_length_c 13.25380599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnSe2
_chemical_formula_sum 'K8 Zn4 Se8'
_cell_volume 612.24905539
_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 0.00000000 0.17010350 0.64143750 1.0
K K1 1 0.50000000 0.32989650 0.85856250 1.0
K K2 1 0.50000000 0.82989650 0.64143750 1.0
K K3 1 0.00000000 0.67010350 0.85856250 1.0
K K4 1 0.50000000 0.67010350 0.14143750 1.0
K K5 1 0.00000000 0.82989650 0.35856250 1.0
K K6 1 0.00000000 0.32989650 0.14143750 1.0
K K7 1 0.50000000 0.17010350 0.35856250 1.0
Zn Zn8 1 0.75000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.25000000 0.00000000 0.00000000 1.0
Zn Zn10 1 0.25000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.75000000 0.50000000 0.50000000 1.0
Se Se12 1 0.50000000 0.81041500 0.89508900 1.0
Se Se13 1 0.00000000 0.68958500 0.60491100 1.0
Se Se14 1 0.00000000 0.18958500 0.89508900 1.0
Se Se15 1 0.50000000 0.31041500 0.60491100 1.0
Se Se16 1 0.00000000 0.31041500 0.39508900 1.0
Se Se17 1 0.50000000 0.18958500 0.10491100 1.0
Se Se18 1 0.50000000 0.68958500 0.39508900 1.0
Se Se19 1 0.00000000 0.81041500 0.10491100 1.0
| [
[
1.90194659715044,
1.173833161552553,
4.362336045457417
],
[
2.773679538476011,
5.054753223563322,
-1.828334596504107
],
[
4.451528484140527,
3.29284184987367,
2.020006419050128
],
[
0.22409765148592498,
2.9357445352422054,
0.5139950299031842
],
[
... | [
[
6.000933377559696,
0,
-2.616358132415076
],
[
-1.3253072419332448,
6.228586385115875,
-3.039752228631612
],
[
0,
0,
8.19011181
]
] | [
19,
19,
19,
19,
30,
30,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.231673 | 2.3515 | 0 | 72 | 72 | [
"K",
"Se",
"Zn"
] |
mp-1216979 | mp-1216979 | TiCrAgS4 | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48848600
_cell_length_b 5.93466100
_cell_length_c 6.54156847
_cell_angle_alpha 88.53081740
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti1 Cr1 Ag1 S4'
_cell_volume 135.38545192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.00000000 0.32930000 0.71391800 1
S S4 1 0.50000000 0.83262400 0.71113300 1
S S5 1 0.50000000 0.16737600 0.28886700 1
S S6 1 0.00000000 0.67070000 0.28608200 1
| # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93466100
_cell_length_b 3.48848600
_cell_length_c 6.54156847
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.46918260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti1 Cr1 Ag1 S4'
_cell_volume 135.38545182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.67070000 0.00000000 0.71391800 1.0
S S4 1 0.16737600 0.50000000 0.71113300 1.0
S S5 1 0.83262400 0.50000000 0.28886700 1.0
S S6 1 0.32930000 0.00000000 0.28608200 1.0
| [
[
1.7442429999999998,
2.9663550198956328,
3.1947040656374703
],
[
0,
0,
3.2707842349999994
],
[
0,
0,
0
],
[
-2.436476826793588e-16,
3.9790686236880024,
4.568089539782563
],
[
1.744243,
0.9929932756201033,
4.626457221922064
],
[
1.7... | [
[
3.488486,
0,
2.1360816068851767e-16
],
[
-3.63273718024987e-16,
5.9327100397912655,
-0.1521603387250582
],
[
0,
0,
6.54156847
]
] | [
22,
24,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.098819 | 0 | 0.011165 | 10 | 10 | [
"Ag",
"Cr",
"S",
"Ti"
] |
mp-1218365 | mp-1218365 | SrCr2BiO6 | # generated using pymatgen
data_SrCr2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61355313
_cell_length_b 5.61355313
_cell_length_c 5.61355282
_cell_angle_alpha 59.42497012
_cell_angle_beta 59.42497012
_cell_angle_gamma 59.42496954
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCr2BiO6
_chemical_formula_sum 'Sr1 Cr2 Bi1 O6'
_cell_volume 123.44651347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23898000 0.23898000 0.23898000 1
Cr Cr1 1 0.49271400 0.49271400 0.49271400 1
Cr Cr2 1 0.99545700 0.99545700 0.99545700 1
Bi Bi3 1 0.71265500 0.71265500 0.71265500 1
O O4 1 0.16552500 0.33006900 0.74860600 1
O O5 1 0.74860600 0.16552500 0.33006900 1
O O6 1 0.33006900 0.74860600 0.16552500 1
O O7 1 0.27430400 0.80609400 0.68859600 1
O O8 1 0.68859600 0.27430400 0.80609400 1
O O9 1 0.80609400 0.68859600 0.27430400 1
| # generated using pymatgen
data_SrCr2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56469195
_cell_length_b 5.56469195
_cell_length_c 13.80979397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCr2BiO6
_chemical_formula_sum 'Sr3 Cr6 Bi3 O18'
_cell_volume 370.33954245
_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
Sr Sr0 1 0.00000000 0.00000000 0.23898000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.57231333 1.0
Sr Sr2 1 0.33333333 0.66666667 0.90564667 1.0
Cr Cr3 1 0.33333333 0.66666667 0.15938067 1.0
Cr Cr4 1 0.66666667 0.33333333 0.32879033 1.0
Cr Cr5 1 0.00000000 0.00000000 0.49271400 1.0
Cr Cr6 1 0.33333333 0.66666667 0.66212367 1.0
Cr Cr7 1 0.66666667 0.33333333 0.82604733 1.0
Cr Cr8 1 0.00000000 0.00000000 0.99545700 1.0
Bi Bi9 1 0.66666667 0.33333333 0.04598833 1.0
Bi Bi10 1 0.33333333 0.66666667 0.37932167 1.0
Bi Bi11 1 0.00000000 0.00000000 0.71265500 1.0
O O12 1 0.08412500 0.33279400 0.08140000 1.0
O O13 1 0.66720600 0.75133100 0.08140000 1.0
O O14 1 0.24866900 0.91587500 0.08140000 1.0
O O15 1 0.01797267 0.56773533 0.25633133 1.0
O O16 1 0.43226467 0.45023733 0.25633133 1.0
O O17 1 0.54976267 0.98202733 0.25633133 1.0
O O18 1 0.75079167 0.66612733 0.41473333 1.0
O O19 1 0.33387267 0.08466433 0.41473333 1.0
O O20 1 0.91533567 0.24920833 0.41473333 1.0
O O21 1 0.68463933 0.90106867 0.58966467 1.0
O O22 1 0.09893133 0.78357067 0.58966467 1.0
O O23 1 0.21642933 0.31536067 0.58966467 1.0
O O24 1 0.41745833 0.99946067 0.74806667 1.0
O O25 1 0.00053933 0.41799767 0.74806667 1.0
O O26 1 0.58200233 0.58254167 0.74806667 1.0
O O27 1 0.35130600 0.23440200 0.92299800 1.0
O O28 1 0.76559800 0.11690400 0.92299800 1.0
O O29 1 0.88309600 0.64869400 0.92299800 1.0
| [
[
1.5444313008285089,
1.087376260189368,
2.9072470333478777
],
[
3.184211749754866,
2.241884285977673,
5.647413827444498
],
[
6.433236879357457,
4.529401246293947,
5.567702398976641
],
[
4.605601676675627,
3.24263172108651,
8.770266166140395
],
[
1... | [
[
4.833065983824668,
0,
2.7581278184757663
],
[
1.6295304712280934,
4.55007222440944,
2.7581278184757667
],
[
0,
0,
5.61355282
]
] | [
38,
24,
24,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292707 | 0.1084 | 0.049942 | 146 | 146 | [
"Bi",
"Cr",
"O",
"Sr"
] |
mp-1111327 | mp-1111327 | K3TbCl6 | # generated using pymatgen
data_K3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95211296
_cell_length_b 7.95211296
_cell_length_c 7.95211296
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TbCl6
_chemical_formula_sum 'K3 Tb1 Cl6'
_cell_volume 355.57615077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76503100 0.23496900 0.23496900 1
Cl Cl5 1 0.23496900 0.23496900 0.76503100 1
Cl Cl6 1 0.23496900 0.76503100 0.76503100 1
Cl Cl7 1 0.23496900 0.76503100 0.23496900 1
Cl Cl8 1 0.76503100 0.23496900 0.76503100 1
Cl Cl9 1 0.76503100 0.76503100 0.23496900 1
| # generated using pymatgen
data_K3TbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24598600
_cell_length_b 11.24598600
_cell_length_c 11.24598600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3TbCl6
_chemical_formula_sum 'K12 Tb4 Cl24'
_cell_volume 1422.30460217
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.00000000 0.50000000 0.00000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.75000000 0.75000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
K K6 1 0.25000000 0.25000000 0.75000000 1.0
K K7 1 0.25000000 0.25000000 0.25000000 1.0
K K8 1 0.50000000 0.50000000 0.50000000 1.0
K K9 1 0.25000000 0.75000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.75000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23496900 0.00000000 1.0
Cl Cl17 1 0.73496900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76503100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73496900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26503100 1.0
Cl Cl21 1 0.76503100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73496900 0.50000000 1.0
Cl Cl23 1 0.73496900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26503100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23496900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76503100 1.0
Cl Cl27 1 0.76503100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23496900 0.50000000 1.0
Cl Cl29 1 0.23496900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76503100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23496900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76503100 1.0
Cl Cl33 1 0.26503100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73496900 0.00000000 1.0
Cl Cl35 1 0.23496900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26503100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73496900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26503100 1.0
Cl Cl39 1 0.26503100 0.50000000 0.00000000 1.0
| [
[
2.295577279041156,
1.6232182607477657,
3.9760564799999996
],
[
6.886731837123467,
4.869654782243295,
11.92816944
],
[
4.591154558082311,
3.24643652149553,
7.95211296
],
[
0,
0,
0
],
[
3.3743562743991977,
4.9672491569524935,
5.844556510098... | [
[
6.8867318371234685,
0,
3.9760564799999996
],
[
2.2955772790411544,
6.49287304299106,
3.976056480000001
],
[
0,
0,
7.95211296
]
] | [
19,
19,
19,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.423224 | 4.6741 | 0.065657 | 225 | 225 | [
"Cl",
"K",
"Tb"
] |
mp-753463 | mp-753463 | LiV2O2F3 | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36727082
_cell_length_b 5.36727082
_cell_length_c 10.14719125
_cell_angle_alpha 89.85963064
_cell_angle_beta 89.85963064
_cell_angle_gamma 43.28391352
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O2F3
_chemical_formula_sum 'Li2 V4 O4 F6'
_cell_volume 200.41537226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86858400 0.86858400 0.05408300 1
Li Li1 1 0.13141600 0.13141600 0.94591700 1
V V2 1 0.86212000 0.86212000 0.44566000 1
V V3 1 0.81089500 0.81089500 0.74445900 1
V V4 1 0.18910500 0.18910500 0.25554100 1
V V5 1 0.13788000 0.13788000 0.55434000 1
O O6 1 0.95808000 0.95808000 0.61963300 1
O O7 1 0.30594300 0.30594300 0.42192600 1
O O8 1 0.69405700 0.69405700 0.57807400 1
O O9 1 0.04192000 0.04192000 0.38036700 1
F F10 1 0.95085600 0.95085600 0.88009300 1
F F11 1 0.30813900 0.30813900 0.09641500 1
F F12 1 0.73766100 0.73766100 0.26063600 1
F F13 1 0.26233900 0.26233900 0.73936400 1
F F14 1 0.69186100 0.69186100 0.90358500 1
F F15 1 0.04914400 0.04914400 0.11990700 1
| # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97782800
_cell_length_b 3.95895600
_cell_length_c 10.14719125
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15101493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O2F3
_chemical_formula_sum 'Li4 V8 O8 F12'
_cell_volume 400.83074471
_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 0.86858400 0.00000000 0.94591700 1.0
Li Li1 1 0.63141600 0.50000000 0.05408300 1.0
Li Li2 1 0.36858400 0.50000000 0.94591700 1.0
Li Li3 1 0.13141600 0.00000000 0.05408300 1.0
V V4 1 0.86212000 0.00000000 0.55434000 1.0
V V5 1 0.81089500 0.00000000 0.25554100 1.0
V V6 1 0.68910500 0.50000000 0.74445900 1.0
V V7 1 0.63788000 0.50000000 0.44566000 1.0
V V8 1 0.36212000 0.50000000 0.55434000 1.0
V V9 1 0.31089500 0.50000000 0.25554100 1.0
V V10 1 0.18910500 0.00000000 0.74445900 1.0
V V11 1 0.13788000 0.00000000 0.44566000 1.0
O O12 1 0.95808000 0.00000000 0.38036700 1.0
O O13 1 0.80594300 0.50000000 0.57807400 1.0
O O14 1 0.69405700 0.00000000 0.42192600 1.0
O O15 1 0.54192000 0.50000000 0.61963300 1.0
O O16 1 0.45808000 0.50000000 0.38036700 1.0
O O17 1 0.30594300 0.00000000 0.57807400 1.0
O O18 1 0.19405700 0.50000000 0.42192600 1.0
O O19 1 0.04192000 0.00000000 0.61963300 1.0
F F20 1 0.95085600 0.00000000 0.11990700 1.0
F F21 1 0.80813900 0.50000000 0.90358500 1.0
F F22 1 0.73766100 0.00000000 0.73936400 1.0
F F23 1 0.76233900 0.50000000 0.26063600 1.0
F F24 1 0.69186100 0.00000000 0.09641500 1.0
F F25 1 0.54914400 0.50000000 0.88009300 1.0
F F26 1 0.45085600 0.50000000 0.11990700 1.0
F F27 1 0.30813900 0.00000000 0.90358500 1.0
F F28 1 0.23766100 0.50000000 0.73936400 1.0
F F29 1 0.26233900 0.00000000 0.26063600 1.0
F F30 1 0.19186100 0.50000000 0.09641500 1.0
F F31 1 0.04914400 0.00000000 0.88009300 1.0
| [
[
1.9794780000919348,
3.6776549814830424,
0.5584837904219443
],
[
-3.960038491905481e-17,
1.3112416899446953,
9.601856763465628
],
[
1.9794780000919343,
3.6131585253148244,
4.531720504322536
],
[
1.979478000091935,
3.102046061327054,
7.562343956448005
],... | [
[
3.9589560001838704,
0,
2.4241613967951925e-16
],
[
-1.9794780000919352,
4.988896671427739,
0.013149303887572602
],
[
0,
0,
10.14719125
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.878383 | 1.3618 | 0.062589 | 12 | 12 | [
"F",
"Li",
"O",
"V"
] |
mp-510062 | mp-510062 | CsSmCdSe3 | # generated using pymatgen
data_CsSmCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47050667
_cell_length_b 8.47050667
_cell_length_c 11.38591900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.15336735
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSmCdSe3
_chemical_formula_sum 'Cs2 Sm2 Cd2 Se6'
_cell_volume 406.57166878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25685300 0.74314700 0.75000000 1
Cs Cs1 1 0.74314700 0.25685300 0.25000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Sm Sm3 1 0.00000000 0.00000000 0.50000000 1
Cd Cd4 1 0.54038700 0.45961300 0.75000000 1
Cd Cd5 1 0.45961300 0.54038700 0.25000000 1
Se Se6 1 0.61905900 0.38094100 0.95104100 1
Se Se7 1 0.38094100 0.61905900 0.04895900 1
Se Se8 1 0.38094100 0.61905900 0.45104100 1
Se Se9 1 0.61905900 0.38094100 0.54895900 1
Se Se10 1 0.94037700 0.05962300 0.75000000 1
Se Se11 1 0.05962300 0.94037700 0.25000000 1
| # generated using pymatgen
data_CsSmCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36275200
_cell_length_b 16.36961600
_cell_length_c 11.38591900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSmCdSe3
_chemical_formula_sum 'Cs4 Sm4 Cd4 Se12'
_cell_volume 813.14333759
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.24314700 0.25000000 1.0
Cs Cs1 1 0.00000000 0.25685300 0.75000000 1.0
Cs Cs2 1 0.00000000 0.74314700 0.25000000 1.0
Cs Cs3 1 0.50000000 0.75685300 0.75000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd8 1 0.00000000 0.45961300 0.25000000 1.0
Cd Cd9 1 0.50000000 0.04038700 0.75000000 1.0
Cd Cd10 1 0.50000000 0.95961300 0.25000000 1.0
Cd Cd11 1 0.00000000 0.54038700 0.75000000 1.0
Se Se12 1 0.00000000 0.38094100 0.04895900 1.0
Se Se13 1 0.50000000 0.11905900 0.95104100 1.0
Se Se14 1 0.50000000 0.11905900 0.54895900 1.0
Se Se15 1 0.00000000 0.38094100 0.45104100 1.0
Se Se16 1 0.00000000 0.05962300 0.25000000 1.0
Se Se17 1 0.50000000 0.44037700 0.75000000 1.0
Se Se18 1 0.50000000 0.88094100 0.04895900 1.0
Se Se19 1 0.00000000 0.61905900 0.95104100 1.0
Se Se20 1 0.00000000 0.61905900 0.54895900 1.0
Se Se21 1 0.50000000 0.88094100 0.45104100 1.0
Se Se22 1 0.50000000 0.55962300 0.25000000 1.0
Se Se23 1 0.00000000 0.94037700 0.75000000 1.0
| [
[
2.181376000145045,
3.9802230214225274,
2.84647975
],
[
-9.937453770584e-16,
4.204584978311229,
8.539439250000001
],
[
0,
0,
0
],
[
0,
0,
5.6929595
],
[
-1.0296211732026855e-15,
7.523688318363263,
2.84647975
],
[
2.181376000145046,... | [
[
4.362752000290092,
0,
1.2358670579217523e-15
],
[
-2.1813760001450477,
8.184807999733756,
5.186689440285904e-16
],
[
0,
0,
11.385919
]
] | [
55,
55,
62,
62,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.595091 | 2.0215 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Se",
"Sm"
] |
mp-861869 | mp-861869 | CaLuRh2 | # generated using pymatgen
data_CaLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78432267
_cell_length_b 4.78432267
_cell_length_c 4.78432267
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLuRh2
_chemical_formula_sum 'Ca1 Lu1 Rh2'
_cell_volume 77.43661983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 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_CaLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76605401
_cell_length_b 6.76605401
_cell_length_c 6.76605401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLuRh2
_chemical_formula_sum 'Ca4 Lu4 Rh8'
_cell_volume 309.74648023
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 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
| [
[
2.7622299814145297,
1.9531915510550064,
4.784322670000002
],
[
0,
0,
0
],
[
1.3811149907072653,
0.9765957755275041,
2.3921613350000017
],
[
4.143344972121794,
2.929787326582508,
7.176484005000001
]
] | [
[
4.143344972121794,
0,
2.3921613350000004
],
[
1.3811149907072646,
3.9063831021100093,
2.3921613350000004
],
[
0,
0,
4.78432267
]
] | [
20,
71,
45,
45
] | [
1,
1,
1
] | -0.672557 | 0 | 0.017422 | 225 | 225 | [
"Ca",
"Lu",
"Rh"
] |
mp-759035 | mp-759035 | LiVF5 | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78199400
_cell_length_b 6.78199400
_cell_length_c 4.59956000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF5
_chemical_formula_sum 'Li2 V2 F10'
_cell_volume 211.55879804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
V V2 1 0.50000000 0.00000000 0.62065700 1
V V3 1 0.00000000 0.50000000 0.37934300 1
F F4 1 0.50000000 0.00000000 0.24065500 1
F F5 1 0.23591900 0.03752600 0.71620600 1
F F6 1 0.96247400 0.23591900 0.28379400 1
F F7 1 0.53752600 0.26408100 0.71620600 1
F F8 1 0.26408100 0.46247400 0.28379400 1
F F9 1 0.00000000 0.50000000 0.75934500 1
F F10 1 0.73591900 0.53752600 0.28379400 1
F F11 1 0.46247400 0.73591900 0.71620600 1
F F12 1 0.03752600 0.76408100 0.28379400 1
F F13 1 0.76408100 0.96247400 0.71620600 1
| # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78199400
_cell_length_b 6.78199400
_cell_length_c 4.59956000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF5
_chemical_formula_sum 'Li2 V2 F10'
_cell_volume 211.55879804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.00000000 0.50000000 0.62065700 1.0
V V3 1 0.50000000 0.00000000 0.37934300 1.0
F F4 1 0.00000000 0.50000000 0.24065500 1.0
F F5 1 0.03752600 0.23591900 0.71620600 1.0
F F6 1 0.23591900 0.96247400 0.28379400 1.0
F F7 1 0.26408100 0.53752600 0.71620600 1.0
F F8 1 0.46247400 0.26408100 0.28379400 1.0
F F9 1 0.50000000 0.00000000 0.75934500 1.0
F F10 1 0.53752600 0.73591900 0.28379400 1.0
F F11 1 0.73591900 0.46247400 0.71620600 1.0
F F12 1 0.76408100 0.03752600 0.28379400 1.0
F F13 1 0.96247400 0.76408100 0.71620600 1.0
| [
[
2.29978,
0,
1.4082091078715502e-16
],
[
2.29978,
3.390997,
3.3909970000000005
],
[
2.85474911092,
3.390997,
3.8244164915126037e-16
],
[
1.74481088908,
9.701984115025952e-33,
3.390997
],
[
1.1069071117999998,
3.390997,
2.7541719366937946e-... | [
[
4.59956,
0,
2.8164182157431003e-16
],
[
-4.1527736219682773e-16,
6.781994,
4.1527736219682773e-16
],
[
0,
0,
6.781994
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.029466 | 1.9903 | 0.071014 | 85 | 85 | [
"F",
"Li",
"V"
] |
mp-7024 | mp-7024 | Tb2C3 | # generated using pymatgen
data_Tb2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17817800
_cell_length_b 7.17817800
_cell_length_c 7.17817800
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2C3
_chemical_formula_sum 'Tb8 C12'
_cell_volume 284.72183865
_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 0.50000000 0.00000000 0.60138800 1
Tb Tb1 1 0.10138800 0.50000000 0.00000000 1
Tb Tb2 1 0.39861200 0.39861200 0.39861200 1
Tb Tb3 1 0.00000000 0.10138800 0.50000000 1
Tb Tb4 1 0.89861200 0.89861200 0.89861200 1
Tb Tb5 1 0.00000000 0.60138800 0.50000000 1
Tb Tb6 1 0.60138800 0.50000000 0.00000000 1
Tb Tb7 1 0.50000000 0.00000000 0.10138800 1
C C8 1 0.79428800 0.25000000 0.04428800 1
C C9 1 0.95571200 0.25000000 0.20571200 1
C C10 1 0.75000000 0.29428800 0.54428800 1
C C11 1 0.20571200 0.95571200 0.25000000 1
C C12 1 0.25000000 0.20571200 0.95571200 1
C C13 1 0.29428800 0.54428800 0.75000000 1
C C14 1 0.70571200 0.75000000 0.45571200 1
C C15 1 0.04428800 0.79428800 0.25000000 1
C C16 1 0.54428800 0.75000000 0.29428800 1
C C17 1 0.75000000 0.45571200 0.70571200 1
C C18 1 0.25000000 0.04428800 0.79428800 1
C C19 1 0.45571200 0.70571200 0.75000000 1
| # generated using pymatgen
data_Tb2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28864600
_cell_length_b 8.28864600
_cell_length_c 8.28864600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2C3
_chemical_formula_sum 'Tb16 C24'
_cell_volume 569.44367764
_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
Tb Tb0 1 0.55069400 0.94930600 0.05069400 1.0
Tb Tb1 1 0.80069400 0.30069400 0.19930600 1.0
Tb Tb2 1 0.19930600 0.19930600 0.19930600 1.0
Tb Tb3 1 0.19930600 0.80069400 0.30069400 1.0
Tb Tb4 1 0.44930600 0.44930600 0.44930600 1.0
Tb Tb5 1 0.94930600 0.05069400 0.55069400 1.0
Tb Tb6 1 0.05069400 0.55069400 0.94930600 1.0
Tb Tb7 1 0.30069400 0.19930600 0.80069400 1.0
Tb Tb8 1 0.05069400 0.44930600 0.55069400 1.0
Tb Tb9 1 0.30069400 0.80069400 0.69930600 1.0
Tb Tb10 1 0.69930600 0.69930600 0.69930600 1.0
Tb Tb11 1 0.69930600 0.30069400 0.80069400 1.0
Tb Tb12 1 0.94930600 0.94930600 0.94930600 1.0
Tb Tb13 1 0.44930600 0.55069400 0.05069400 1.0
Tb Tb14 1 0.55069400 0.05069400 0.44930600 1.0
Tb Tb15 1 0.80069400 0.69930600 0.30069400 1.0
C C16 1 0.29428800 0.50000000 0.75000000 1.0
C C17 1 0.45571200 0.50000000 0.75000000 1.0
C C18 1 0.50000000 0.25000000 0.04428800 1.0
C C19 1 0.75000000 0.45571200 0.50000000 1.0
C C20 1 0.50000000 0.75000000 0.45571200 1.0
C C21 1 0.25000000 0.04428800 0.50000000 1.0
C C22 1 0.20571200 0.50000000 0.25000000 1.0
C C23 1 0.75000000 0.29428800 0.50000000 1.0
C C24 1 0.04428800 0.50000000 0.25000000 1.0
C C25 1 0.50000000 0.25000000 0.20571200 1.0
C C26 1 0.50000000 0.75000000 0.29428800 1.0
C C27 1 0.25000000 0.20571200 0.50000000 1.0
C C28 1 0.79428800 0.00000000 0.25000000 1.0
C C29 1 0.95571200 0.00000000 0.25000000 1.0
C C30 1 0.00000000 0.75000000 0.54428800 1.0
C C31 1 0.25000000 0.95571200 0.00000000 1.0
C C32 1 0.00000000 0.25000000 0.95571200 1.0
C C33 1 0.75000000 0.54428800 0.00000000 1.0
C C34 1 0.70571200 0.00000000 0.75000000 1.0
C C35 1 0.25000000 0.79428800 0.00000000 1.0
C C36 1 0.54428800 0.00000000 0.75000000 1.0
C C37 1 0.00000000 0.75000000 0.70571200 1.0
C C38 1 0.00000000 0.25000000 0.79428800 1.0
C C39 1 0.75000000 0.70571200 0.00000000 1.0
| [
[
1.3488334744811112,
2.336248108233035,
4.5428582961005635
],
[
-1.69191278044955,
2.930478897064106,
-0.4685818886707848
],
[
4.069984172835976,
2.751758607320859e-16,
-1.4389567043259885
],
[
1.3488334744811112,
3.524709685895177,
0.9537692961005639
]... | [
[
6.767651121798199,
0,
-2.3927260010608604
],
[
-3.3838255608991004,
5.860957794128212,
-2.3927259994695698
],
[
0,
0,
7.178178
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.256508 | 0 | 0.021899 | 220 | 220 | [
"C",
"Tb"
] |
mp-1208621 | mp-1208621 | SrGa4Au3 | # generated using pymatgen
data_SrGa4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43658700
_cell_length_b 4.43658700
_cell_length_c 8.75841600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa4Au3
_chemical_formula_sum 'Sr1 Ga4 Au3'
_cell_volume 172.39456651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1
Ga Ga1 1 0.00000000 0.50000000 0.17358500 1
Ga Ga2 1 0.00000000 0.50000000 0.82641500 1
Ga Ga3 1 0.50000000 0.00000000 0.17358500 1
Ga Ga4 1 0.50000000 0.00000000 0.82641500 1
Au Au5 1 0.50000000 0.50000000 0.34068400 1
Au Au6 1 0.50000000 0.50000000 0.65931600 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_SrGa4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43658700
_cell_length_b 4.43658700
_cell_length_c 8.75841600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa4Au3
_chemical_formula_sum 'Sr1 Ga4 Au3'
_cell_volume 172.39456651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.17358500 1.0
Ga Ga2 1 0.00000000 0.50000000 0.82641500 1.0
Ga Ga3 1 0.50000000 0.00000000 0.17358500 1.0
Ga Ga4 1 0.50000000 0.00000000 0.82641500 1.0
Au Au5 1 0.50000000 0.50000000 0.34068400 1.0
Au Au6 1 0.50000000 0.50000000 0.65931600 1.0
Au Au7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
4.379208
],
[
-1.3583130171721896e-16,
2.2182935,
1.52032964136
],
[
-1.3583130171721896e-16,
2.2182935,
7.23808635864
],
[
2.2182935,
0,
1.52032964136
],
[
2.2182935,
0,
7.23808635864
],
[
2.2182935,
2.2182935,
2.98... | [
[
4.436587,
0,
2.716626034344379e-16
],
[
-2.716626034344379e-16,
4.436587,
2.716626034344379e-16
],
[
0,
0,
8.758416
]
] | [
38,
31,
31,
31,
31,
79,
79,
79
] | [
1,
1,
1
] | -0.464023 | 0 | 0.00154 | 123 | 123 | [
"Au",
"Ga",
"Sr"
] |
mp-1113543 | mp-1113543 | Cs2AgAsCl6 | # generated using pymatgen
data_Cs2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47855648
_cell_length_b 7.47855648
_cell_length_c 7.47855648
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAsCl6
_chemical_formula_sum 'Cs2 Ag1 As1 Cl6'
_cell_volume 295.75924967
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76045800 0.23954200 0.23954200 1
Cl Cl5 1 0.23954200 0.23954200 0.76045800 1
Cl Cl6 1 0.23954200 0.76045800 0.76045800 1
Cl Cl7 1 0.23954200 0.76045800 0.23954200 1
Cl Cl8 1 0.76045800 0.23954200 0.76045800 1
Cl Cl9 1 0.76045800 0.76045800 0.23954200 1
| # generated using pymatgen
data_Cs2AgAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57627600
_cell_length_b 10.57627600
_cell_length_c 10.57627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAsCl6
_chemical_formula_sum 'Cs8 Ag4 As4 Cl24'
_cell_volume 1183.03699900
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23954200 0.00000000 1.0
Cl Cl17 1 0.73954200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76045800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73954200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26045800 1.0
Cl Cl21 1 0.76045800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73954200 0.50000000 1.0
Cl Cl23 1 0.73954200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26045800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23954200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76045800 1.0
Cl Cl27 1 0.76045800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23954200 0.50000000 1.0
Cl Cl29 1 0.23954200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76045800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23954200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76045800 1.0
Cl Cl33 1 0.26045800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73954200 0.00000000 1.0
Cl Cl35 1 0.23954200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26045800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73954200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26045800 1.0
Cl Cl39 1 0.26045800 0.50000000 0.00000000 1.0
| [
[
2.1588732984389103,
1.526553949048723,
3.739278240000001
],
[
6.47661989531673,
4.579661847146167,
11.217834719999999
],
[
4.31774659687782,
3.0531078980974447,
7.47855648
],
[
0,
0,
0
],
[
3.193154953748217,
4.643520651942773,
5.53070661... | [
[
6.476619895316731,
0,
3.7392782399999995
],
[
2.1588732984389085,
6.106215796194889,
3.7392782400000004
],
[
0,
0,
7.478556479999999
]
] | [
55,
55,
47,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.565782 | 1.606 | 0.008312 | 225 | 225 | [
"Ag",
"As",
"Cl",
"Cs"
] |
mp-1103538 | mp-1103538 | Tb3Ga8Ag3 | # generated using pymatgen
data_Tb3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40635200
_cell_length_b 8.35661727
_cell_length_c 8.35661727
_cell_angle_alpha 69.88582634
_cell_angle_beta 74.71356987
_cell_angle_gamma 74.71356987
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ga8Ag3
_chemical_formula_sum 'Tb3 Ga8 Ag3'
_cell_volume 273.58915963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Tb Tb1 1 0.20475500 0.79524500 0.79524500 1
Tb Tb2 1 0.79524500 0.20475500 0.20475500 1
Ga Ga3 1 0.35766000 0.36177900 0.92290000 1
Ga Ga4 1 0.64234000 0.63822100 0.07710000 1
Ga Ga5 1 0.35766000 0.92290000 0.36177900 1
Ga Ga6 1 0.64234000 0.07710000 0.63822100 1
Ga Ga7 1 0.15768300 0.47386800 0.21076600 1
Ga Ga8 1 0.84231700 0.52613200 0.78923400 1
Ga Ga9 1 0.15768300 0.21076600 0.47386800 1
Ga Ga10 1 0.84231700 0.78923400 0.52613200 1
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1
Ag Ag12 1 0.00000000 0.81077800 0.18922200 1
Ag Ag13 1 0.00000000 0.18922200 0.81077800 1
| # generated using pymatgen
data_Tb3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40635200
_cell_length_b 9.57267200
_cell_length_c 12.97228600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ga8Ag3
_chemical_formula_sum 'Tb6 Ga16 Ag6'
_cell_volume 547.17831913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.29524500 1.0
Tb Tb2 1 0.50000000 0.50000000 0.70475500 1.0
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.79524500 1.0
Tb Tb5 1 0.00000000 0.00000000 0.20475500 1.0
Ga Ga6 1 0.50000000 0.21943950 0.14233950 1.0
Ga Ga7 1 0.50000000 0.78056050 0.85766050 1.0
Ga Ga8 1 0.50000000 0.78056050 0.14233950 1.0
Ga Ga9 1 0.50000000 0.21943950 0.85766050 1.0
Ga Ga10 1 0.00000000 0.63155100 0.84231700 1.0
Ga Ga11 1 0.00000000 0.36844900 0.15768300 1.0
Ga Ga12 1 0.00000000 0.36844900 0.84231700 1.0
Ga Ga13 1 0.00000000 0.63155100 0.15768300 1.0
Ga Ga14 1 0.00000000 0.71943950 0.64233950 1.0
Ga Ga15 1 0.00000000 0.28056050 0.35766050 1.0
Ga Ga16 1 0.00000000 0.28056050 0.64233950 1.0
Ga Ga17 1 0.00000000 0.71943950 0.35766050 1.0
Ga Ga18 1 0.50000000 0.13155100 0.34231700 1.0
Ga Ga19 1 0.50000000 0.86844900 0.65768300 1.0
Ga Ga20 1 0.50000000 0.86844900 0.34231700 1.0
Ga Ga21 1 0.50000000 0.13155100 0.65768300 1.0
Ag Ag22 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag23 1 0.00000000 0.81077800 0.00000000 1.0
Ag Ag24 1 0.00000000 0.18922200 0.00000000 1.0
Ag Ag25 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag26 1 0.50000000 0.31077800 0.50000000 1.0
Ag Ag27 1 0.50000000 0.68922200 0.50000000 1.0
| [
[
2.8744976853466984,
3.851261238920055,
6.1960509752754
],
[
2.062008787913293,
6.125392487889958,
9.168778445748679
],
[
3.686986582780104,
1.5771299899501516,
3.2233235048021207
],
[
2.0623581730268046,
2.7866108795105173,
9.167490603526868
],
[
... | [
[
4.250454767487642,
0,
1.1617109009756166
],
[
1.498540603205755,
7.70252247784011,
2.873773779575183
],
[
0,
0,
8.35661727
]
] | [
65,
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] | [
1,
1,
1
] | -0.466369 | 0 | 0 | 71 | 71 | [
"Ag",
"Ga",
"Tb"
] |
mp-982559 | mp-982559 | HoAlAu2 | # generated using pymatgen
data_HoAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81841794
_cell_length_b 4.81841794
_cell_length_c 4.81841794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlAu2
_chemical_formula_sum 'Ho1 Al1 Au2'
_cell_volume 79.10399251
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 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_HoAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81427200
_cell_length_b 6.81427200
_cell_length_c 6.81427200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlAu2
_chemical_formula_sum 'Ho4 Al4 Au8'
_cell_volume 316.41597001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 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
],
[
2.7819148947271213,
1.9671108867454092,
4.81841794
],
[
1.3909574473635609,
0.9835554433727037,
2.40920897
],
[
4.172872342090683,
2.950666330118113,
7.22762691
]
] | [
[
4.172872342090683,
0,
2.4092089700000003
],
[
1.390957447363561,
3.9342217734908167,
2.4092089700000003
],
[
0,
0,
4.81841794
]
] | [
67,
13,
79,
79
] | [
1,
1,
1
] | -0.71713 | 0 | 0.023949 | 225 | 225 | [
"Al",
"Au",
"Ho"
] |
mp-889 | mp-889 | Cr3B4 | # generated using pymatgen
data_Cr3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84325162
_cell_length_b 6.84325162
_cell_length_c 6.84325162
_cell_angle_alpha 155.37464345
_cell_angle_beta 155.16683809
_cell_angle_gamma 35.25548041
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3B4
_chemical_formula_sum 'Cr3 B4'
_cell_volume 56.01667837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18599100 0.68599100 0.50000000 1
Cr Cr1 1 0.81400900 0.31400900 0.50000000 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
B B3 1 0.93362200 0.93362200 0.00000000 1
B B4 1 0.06637800 0.06637800 0.00000000 1
B B5 1 0.36017900 0.86017900 0.50000000 1
B B6 1 0.63982100 0.13982100 0.50000000 1
| # generated using pymatgen
data_Cr3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91860000
_cell_length_b 2.94284400
_cell_length_c 13.04384200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3B4
_chemical_formula_sum 'Cr6 B8'
_cell_volume 112.03335676
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.31400900 1.0
Cr Cr1 1 0.50000000 0.00000000 0.18599100 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.81400900 1.0
Cr Cr4 1 0.00000000 0.50000000 0.68599100 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
B B6 1 0.00000000 0.00000000 0.06637800 1.0
B B7 1 0.50000000 0.50000000 0.43362200 1.0
B B8 1 0.00000000 0.50000000 0.13982100 1.0
B B9 1 0.50000000 0.00000000 0.36017900 1.0
B B10 1 0.50000000 0.50000000 0.56637800 1.0
B B11 1 0.00000000 0.00000000 0.93362200 1.0
B B12 1 0.50000000 0.00000000 0.63982100 1.0
B B13 1 0.00000000 0.50000000 0.86017900 1.0
| [
[
0.7829623844723207,
2.3367680975463276,
3.58717596843613
],
[
1.9303935692476197,
0.5339226411879215,
2.0009298721498
],
[
1.3566779768599702,
1.4353453693671248,
-0.6275728897070347
],
[
0.18010714149602203,
0.19055070985570216,
0.825168645518772
],
... | [
[
2.8514675641185887,
0,
-0.6223814666040757
],
[
-0.13811161039864814,
2.8706907387342495,
-0.632764312809994
],
[
0,
0,
6.84325162
]
] | [
24,
24,
24,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.460271 | 0 | 0.016219 | 71 | 71 | [
"Cr",
"B"
] |
mp-16291 | mp-16291 | NaZr2PdF11 | # generated using pymatgen
data_NaZr2PdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86043119
_cell_length_b 5.86043119
_cell_length_c 7.96573276
_cell_angle_alpha 69.50409662
_cell_angle_beta 69.50409662
_cell_angle_gamma 73.05323098
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2PdF11
_chemical_formula_sum 'Na1 Zr2 Pd1 F11'
_cell_volume 235.55118175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.50033700 0.50033700 0.76807400 1
Zr Zr2 1 0.49966300 0.49966300 0.23192600 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.21974400 0.79962000 0.70031800 1
F F5 1 0.20038000 0.78025600 0.29968200 1
F F6 1 0.78025600 0.20038000 0.29968200 1
F F7 1 0.79962000 0.21974400 0.70031800 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.66745500 0.33254500 0.00000000 1
F F10 1 0.33254500 0.66745500 0.00000000 1
F F11 1 0.25825500 0.25825500 0.35013300 1
F F12 1 0.74174500 0.74174500 0.64986700 1
F F13 1 0.26615300 0.26615300 0.88963800 1
F F14 1 0.73384700 0.73384700 0.11036200 1
| # generated using pymatgen
data_NaZr2PdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41865601
_cell_length_b 6.97621201
_cell_length_c 7.96573276
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.83146044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2PdF11
_chemical_formula_sum 'Na2 Zr4 Pd2 F22'
_cell_volume 471.10236410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.00033700 0.50000000 0.23192600 1.0
Zr Zr3 1 0.99966300 0.50000000 0.76807400 1.0
Zr Zr4 1 0.50033700 0.00000000 0.23192600 1.0
Zr Zr5 1 0.49966300 0.00000000 0.76807400 1.0
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00968200 0.78993800 0.29968200 1.0
F F9 1 0.99031800 0.78993800 0.70031800 1.0
F F10 1 0.99031800 0.21006200 0.70031800 1.0
F F11 1 0.00968200 0.21006200 0.29968200 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.00000000 0.33254500 0.00000000 1.0
F F14 1 0.00000000 0.66745500 0.00000000 1.0
F F15 1 0.75825500 0.50000000 0.64986700 1.0
F F16 1 0.24174500 0.50000000 0.35013300 1.0
F F17 1 0.76615300 0.50000000 0.11036200 1.0
F F18 1 0.23384700 0.50000000 0.88963800 1.0
F F19 1 0.50968200 0.28993800 0.29968200 1.0
F F20 1 0.49031800 0.28993800 0.70031800 1.0
F F21 1 0.49031800 0.71006200 0.70031800 1.0
F F22 1 0.50968200 0.71006200 0.29968200 1.0
F F23 1 0.50000000 0.00000000 0.50000000 1.0
F F24 1 0.50000000 0.83254500 0.00000000 1.0
F F25 1 0.50000000 0.16745500 0.00000000 1.0
F F26 1 0.25825500 0.00000000 0.64986700 1.0
F F27 1 0.74174500 0.00000000 0.35013300 1.0
F F28 1 0.26615300 0.00000000 0.11036200 1.0
F F29 1 0.73384700 0.00000000 0.88963800 1.0
| [
[
0,
0,
0
],
[
3.2708313548005656,
2.691584021423241,
3.898051278175521
],
[
3.2752434091914973,
2.695214723777507,
8.1716290266292
],
[
0,
0,
3.98286638
],
[
1.9244140105523253,
4.203082041735355,
4.399426077255882
],
[
2.051172202... | [
[
5.489449641821815,
0,
2.0519737724023606
],
[
1.0566251221702483,
5.386798745200748,
2.0519737724023606
],
[
0,
0,
7.96573276
]
] | [
11,
40,
40,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.38777 | 1.366 | 0 | 12 | 12 | [
"F",
"Na",
"Pd",
"Zr"
] |
mp-1103578 | mp-1103578 | NdGaCo | # generated using pymatgen
data_NdGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32435600
_cell_length_b 7.05811100
_cell_length_c 7.47116900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGaCo
_chemical_formula_sum 'Nd4 Ga4 Co4'
_cell_volume 228.03341131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.02075100 0.81063400 1
Nd Nd1 1 0.25000000 0.52075100 0.68936600 1
Nd Nd2 1 0.75000000 0.97924900 0.18936600 1
Nd Nd3 1 0.75000000 0.47924900 0.31063400 1
Ga Ga4 1 0.25000000 0.16611500 0.42243100 1
Ga Ga5 1 0.25000000 0.66611500 0.07756900 1
Ga Ga6 1 0.75000000 0.83388500 0.57756900 1
Ga Ga7 1 0.75000000 0.33388500 0.92243100 1
Co Co8 1 0.25000000 0.80324700 0.39671700 1
Co Co9 1 0.25000000 0.30324700 0.10328300 1
Co Co10 1 0.75000000 0.19675300 0.60328300 1
Co Co11 1 0.75000000 0.69675300 0.89671700 1
| # generated using pymatgen
data_NdGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32435600
_cell_length_b 7.05811100
_cell_length_c 7.47116900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGaCo
_chemical_formula_sum 'Nd4 Ga4 Co4'
_cell_volume 228.03341131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.02075100 0.18936600 1.0
Nd Nd1 1 0.25000000 0.52075100 0.31063400 1.0
Nd Nd2 1 0.75000000 0.97924900 0.81063400 1.0
Nd Nd3 1 0.75000000 0.47924900 0.68936600 1.0
Ga Ga4 1 0.25000000 0.16611500 0.57756900 1.0
Ga Ga5 1 0.25000000 0.66611500 0.92243100 1.0
Ga Ga6 1 0.75000000 0.83388500 0.42243100 1.0
Ga Ga7 1 0.75000000 0.33388500 0.07756900 1.0
Co Co8 1 0.25000000 0.80324700 0.60328300 1.0
Co Co9 1 0.25000000 0.30324700 0.89671700 1.0
Co Co10 1 0.75000000 0.19675300 0.39671700 1.0
Co Co11 1 0.75000000 0.69675300 0.10328300 1.0
| [
[
1.081089,
0.146462861361,
6.056383611146
],
[
1.0810889999999997,
3.675518361361,
5.150369888854001
],
[
3.2432669999999995,
6.911648138639,
1.4147853888540005
],
[
3.243267,
3.382592638639,
2.3207991111460005
],
[
1.081089,
1.172458108765000... | [
[
4.324356,
0,
2.6479043668868257e-16
],
[
-4.3218465220883623e-16,
7.058111,
4.3218465220883623e-16
],
[
0,
0,
7.471169
]
] | [
60,
60,
60,
60,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.382333 | 0 | 0.018276 | 62 | 62 | [
"Co",
"Ga",
"Nd"
] |
mp-27981 | mp-27981 | PuClO | # generated using pymatgen
data_PuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99213400
_cell_length_b 3.99213400
_cell_length_c 6.86926000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuClO
_chemical_formula_sum 'Pu2 Cl2 O2'
_cell_volume 109.47631624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.82872500 1
Pu Pu1 1 0.00000000 0.50000000 0.17127500 1
Cl Cl2 1 0.00000000 0.50000000 0.63173600 1
Cl Cl3 1 0.50000000 0.00000000 0.36826400 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_PuClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99213400
_cell_length_b 3.99213400
_cell_length_c 6.86926000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuClO
_chemical_formula_sum 'Pu2 Cl2 O2'
_cell_volume 109.47631624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.00000000 0.82872500 1.0
Pu Pu1 1 0.00000000 0.50000000 0.17127500 1.0
Cl Cl2 1 0.00000000 0.50000000 0.63173600 1.0
Cl Cl3 1 0.50000000 0.00000000 0.36826400 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.996067,
0,
5.6927274935000005
],
[
-1.22223853121683e-16,
1.996067,
1.1765325065
],
[
-1.22223853121683e-16,
1.996067,
4.33955883536
],
[
1.996067,
0,
2.52970116464
],
[
0,
0,
0
],
[
1.9960669999999998,
1.996067,
2.44447... | [
[
3.992134,
0,
2.44447706243366e-16
],
[
-2.44447706243366e-16,
3.992134,
2.44447706243366e-16
],
[
0,
0,
6.86926
]
] | [
94,
94,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.083808 | 0 | 0 | 129 | 129 | [
"Cl",
"O",
"Pu"
] |
mp-4426 | mp-4426 | Li4SeO5 | # generated using pymatgen
data_Li4SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29568607
_cell_length_b 5.29568607
_cell_length_c 7.95303310
_cell_angle_alpha 83.25207535
_cell_angle_beta 83.25207535
_cell_angle_gamma 66.85741590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SeO5
_chemical_formula_sum 'Li8 Se2 O10'
_cell_volume 203.04642645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63792000 0.96507700 0.64614500 1
Li Li1 1 0.03492300 0.36208000 0.85385500 1
Li Li2 1 0.43208400 0.77697500 0.05665100 1
Li Li3 1 0.22302500 0.56791600 0.44334900 1
Li Li4 1 0.56791600 0.22302500 0.94334900 1
Li Li5 1 0.77697500 0.43208400 0.55665100 1
Li Li6 1 0.36208000 0.03492300 0.35385500 1
Li Li7 1 0.96507700 0.63792000 0.14614500 1
Se Se8 1 0.17204300 0.82795700 0.75000000 1
Se Se9 1 0.82795700 0.17204300 0.25000000 1
O O10 1 0.99450300 0.65027100 0.66011300 1
O O11 1 0.34972900 0.00549700 0.83988700 1
O O12 1 0.12838600 0.87161400 0.25000000 1
O O13 1 0.87161400 0.12838600 0.75000000 1
O O14 1 0.58915500 0.23301200 0.42652100 1
O O15 1 0.76698800 0.41084500 0.07347900 1
O O16 1 0.41084500 0.76698800 0.57347900 1
O O17 1 0.23301200 0.58915500 0.92652100 1
O O18 1 0.65027100 0.99450300 0.16011300 1
O O19 1 0.00549700 0.34972900 0.33988700 1
| # generated using pymatgen
data_Li4SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83926201
_cell_length_b 5.83477600
_cell_length_c 7.95303310
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.09370439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SeO5
_chemical_formula_sum 'Li16 Se4 O20'
_cell_volume 406.09285345
_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 0.19850150 0.16357850 0.64614500 1.0
Li Li1 1 0.80149850 0.16357850 0.85385500 1.0
Li Li2 1 0.39547050 0.17244550 0.05665100 1.0
Li Li3 1 0.60452950 0.17244550 0.44334900 1.0
Li Li4 1 0.60452950 0.82755450 0.94334900 1.0
Li Li5 1 0.39547050 0.82755450 0.55665100 1.0
Li Li6 1 0.80149850 0.83642150 0.35385500 1.0
Li Li7 1 0.19850150 0.83642150 0.14614500 1.0
Li Li8 1 0.69850150 0.66357850 0.64614500 1.0
Li Li9 1 0.30149850 0.66357850 0.85385500 1.0
Li Li10 1 0.89547050 0.67244550 0.05665100 1.0
Li Li11 1 0.10452950 0.67244550 0.44334900 1.0
Li Li12 1 0.10452950 0.32755450 0.94334900 1.0
Li Li13 1 0.89547050 0.32755450 0.55665100 1.0
Li Li14 1 0.30149850 0.33642150 0.35385500 1.0
Li Li15 1 0.69850150 0.33642150 0.14614500 1.0
Se Se16 1 0.50000000 0.32795700 0.75000000 1.0
Se Se17 1 0.50000000 0.67204300 0.25000000 1.0
Se Se18 1 0.00000000 0.82795700 0.75000000 1.0
Se Se19 1 0.00000000 0.17204300 0.25000000 1.0
O O20 1 0.17761300 0.82788400 0.66011300 1.0
O O21 1 0.82238700 0.82788400 0.83988700 1.0
O O22 1 0.50000000 0.37161400 0.25000000 1.0
O O23 1 0.50000000 0.62838600 0.75000000 1.0
O O24 1 0.58891650 0.82192850 0.42652100 1.0
O O25 1 0.41108350 0.82192850 0.07347900 1.0
O O26 1 0.41108350 0.17807150 0.57347900 1.0
O O27 1 0.58891650 0.17807150 0.92652100 1.0
O O28 1 0.17761300 0.17211600 0.16011300 1.0
O O29 1 0.82238700 0.17211600 0.33988700 1.0
O O30 1 0.67761300 0.32788400 0.66011300 1.0
O O31 1 0.32238700 0.32788400 0.83988700 1.0
O O32 1 0.00000000 0.87161400 0.25000000 1.0
O O33 1 0.00000000 0.12838600 0.75000000 1.0
O O34 1 0.08891650 0.32192850 0.42652100 1.0
O O35 1 0.91108350 0.32192850 0.07347900 1.0
O O36 1 0.91108350 0.67807150 0.57347900 1.0
O O37 1 0.08891650 0.67807150 0.92652100 1.0
O O38 1 0.67761300 0.67211600 0.16011300 1.0
O O39 1 0.32238700 0.67211600 0.33988700 1.0
| [
[
0.9158608306292575,
1.7577771576768813,
3.0612559099099075
],
[
5.306407641202626,
4.6851256794060205,
2.159761977910747
],
[
2.3213325093952397,
2.7570420135860143,
7.994649388170503
],
[
3.843534652476644,
3.7719534552750633,
5.17940159965015
],
[
... | [
[
5.25900133647375,
0,
0.6222506689103264
],
[
2.022207045281663,
4.854665150455373,
0.6222506689103264
],
[
0,
0,
7.9530331
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.950934 | 2.4751 | 0 | 15 | 15 | [
"Li",
"O",
"Se"
] |
mp-559798 | mp-559798 | NiF2 | # generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70126500
_cell_length_b 4.70126500
_cell_length_c 3.12090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiF2
_chemical_formula_sum 'Ni2 F4'
_cell_volume 68.97786292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.69602100 0.69602100 0.00000000 1
F F3 1 0.19602100 0.80397900 0.50000000 1
F F4 1 0.30397900 0.30397900 0.00000000 1
F F5 1 0.80397900 0.19602100 0.50000000 1
| # generated using pymatgen
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70126500
_cell_length_b 4.70126500
_cell_length_c 3.12090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiF2
_chemical_formula_sum 'Ni2 F4'
_cell_volume 68.97786292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.69602100 0.69602100 0.00000000 1.0
F F3 1 0.80397900 0.19602100 0.50000000 1.0
F F4 1 0.30397900 0.30397900 0.00000000 1.0
F F5 1 0.19602100 0.80397900 0.50000000 1.0
| [
[
1.5604514999999997,
2.3506325,
2.3506325
],
[
0,
0,
0
],
[
3.120903,
3.2721791665649995,
3.272179166565
],
[
1.5604514999999999,
0.9215466665650001,
3.7797183334350004
],
[
-8.750626958115002e-17,
1.429085833435,
1.429085833435
],
[
... | [
[
3.120903,
0,
1.911001934699686e-16
],
[
-2.878694567096741e-16,
4.701265,
2.878694567096741e-16
],
[
0,
0,
4.701265
]
] | [
28,
28,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.319349 | 4.9116 | 0 | 136 | 136 | [
"Ni",
"F"
] |
mp-1217475 | mp-1217475 | TbThRe4 | # generated using pymatgen
data_TbThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42783525
_cell_length_b 5.42783525
_cell_length_c 9.16348100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999088
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbThRe4
_chemical_formula_sum 'Tb2 Th2 Re8'
_cell_volume 233.79998012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.43814900 1
Tb Tb1 1 0.33333300 0.66666700 0.56185100 1
Th Th2 1 0.33333300 0.66666700 0.93907900 1
Th Th3 1 0.66666700 0.33333300 0.06092100 1
Re Re4 1 0.00000000 0.00000000 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
Re Re6 1 0.65980600 0.82990300 0.25751900 1
Re Re7 1 0.17009700 0.82990300 0.25751900 1
Re Re8 1 0.17009700 0.34019400 0.25751900 1
Re Re9 1 0.34019400 0.17009700 0.74248100 1
Re Re10 1 0.82990300 0.17009700 0.74248100 1
Re Re11 1 0.82990300 0.65980600 0.74248100 1
| # generated using pymatgen
data_TbThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42783525
_cell_length_b 5.42783525
_cell_length_c 9.16348100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbThRe4
_chemical_formula_sum 'Tb2 Th2 Re8'
_cell_volume 233.79995846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666667 0.33333333 0.43814900 1.0
Tb Tb1 1 0.33333333 0.66666667 0.56185100 1.0
Th Th2 1 0.33333333 0.66666667 0.93907900 1.0
Th Th3 1 0.66666667 0.33333333 0.06092100 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 0.65980600 0.82990300 0.25751900 1.0
Re Re7 1 0.17009700 0.82990300 0.25751900 1.0
Re Re8 1 0.17009700 0.34019400 0.25751900 1.0
Re Re9 1 0.34019400 0.17009700 0.74248100 1.0
Re Re10 1 0.82990300 0.17009700 0.74248100 1.0
Re Re11 1 0.82990300 0.65980600 0.74248100 1.0
| [
[
3.912486631629688e-16,
3.1337619987093643,
5.1485109633310016
],
[
2.713917999110149,
1.566880999354682,
4.014970036669002
],
[
2.713917999110149,
1.566880999354682,
0.5582484260010022
],
[
3.912486631629688e-16,
3.1337619987093643,
8.605232573999002
]... | [
[
5.427835998220297,
0,
1.537580798898552e-15
],
[
-2.713917999110147,
4.700642998064046,
3.323590532605837e-16
],
[
0,
0,
9.163481
]
] | [
65,
65,
90,
90,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.137257 | 0 | 0.008812 | 164 | 164 | [
"Re",
"Tb",
"Th"
] |
mp-1176437 | mp-1176437 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32107900
_cell_length_b 5.58565300
_cell_length_c 7.54186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn4 F12'
_cell_volume 224.15699616
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.08422700 0.51178400 0.25000000 1
F F5 1 0.22335200 0.80565100 0.96087900 1
F F6 1 0.22335200 0.80565100 0.53912100 1
F F7 1 0.27664800 0.30565100 0.96087900 1
F F8 1 0.27664800 0.30565100 0.53912100 1
F F9 1 0.41577300 0.01178400 0.25000000 1
F F10 1 0.58422700 0.98821600 0.75000000 1
F F11 1 0.72335200 0.69434900 0.03912100 1
F F12 1 0.72335200 0.69434900 0.46087900 1
F F13 1 0.77664800 0.19434900 0.03912100 1
F F14 1 0.77664800 0.19434900 0.46087900 1
F F15 1 0.91577300 0.48821600 0.75000000 1
| # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32107900
_cell_length_b 5.58565300
_cell_length_c 7.54186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnF3
_chemical_formula_sum 'Mn4 F12'
_cell_volume 224.15699616
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1.0
F F4 1 0.08422700 0.51178400 0.25000000 1.0
F F5 1 0.22335200 0.80565100 0.96087900 1.0
F F6 1 0.22335200 0.80565100 0.53912100 1.0
F F7 1 0.27664800 0.30565100 0.96087900 1.0
F F8 1 0.27664800 0.30565100 0.53912100 1.0
F F9 1 0.41577300 0.01178400 0.25000000 1.0
F F10 1 0.58422700 0.98821600 0.75000000 1.0
F F11 1 0.72335200 0.69434900 0.03912100 1.0
F F12 1 0.72335200 0.69434900 0.46087900 1.0
F F13 1 0.77664800 0.19434900 0.03912100 1.0
F F14 1 0.77664800 0.19434900 0.46087900 1.0
F F15 1 0.91577300 0.48821600 0.75000000 1.0
| [
[
-1.7101130168994527e-16,
2.7928265,
1.7101130168994527e-16
],
[
-1.7101130168994527e-16,
2.7928265,
3.7709315
],
[
2.6605395,
0,
1.62911059134005e-16
],
[
2.6605395,
0,
3.7709315
],
[
0.4481785209329998,
2.858647834952,
1.8854657500000003... | [
[
5.321079,
0,
3.2582211826801e-16
],
[
-3.4202260337989053e-16,
5.585653,
3.4202260337989053e-16
],
[
0,
0,
7.541863
]
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.764718 | 0 | 0.001887 | 62 | 62 | [
"F",
"Mn"
] |
mp-1211301 | mp-1211301 | KSm(CO3)2 | # generated using pymatgen
data_KSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53724015
_cell_length_b 6.53724015
_cell_length_c 7.11083762
_cell_angle_alpha 76.04551490
_cell_angle_beta 76.04551490
_cell_angle_gamma 96.41363326
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSm(CO3)2
_chemical_formula_sum 'K2 Sm2 C4 O12'
_cell_volume 281.52014713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62014500 0.37985500 0.75000000 1
K K1 1 0.37985500 0.62014500 0.25000000 1
Sm Sm2 1 0.09718700 0.90281300 0.75000000 1
Sm Sm3 1 0.90281300 0.09718700 0.25000000 1
C C4 1 0.64550400 0.88979000 0.75797900 1
C C5 1 0.35449600 0.11021000 0.24202100 1
C C6 1 0.11021000 0.35449600 0.74202100 1
C C7 1 0.88979000 0.64550400 0.25797900 1
O O8 1 0.44708000 0.89570400 0.77949200 1
O O9 1 0.55292000 0.10429600 0.22050800 1
O O10 1 0.10429600 0.55292000 0.72050800 1
O O11 1 0.89570400 0.44708000 0.27949200 1
O O12 1 0.71209100 0.75058400 0.88184100 1
O O13 1 0.28790900 0.24941600 0.11815900 1
O O14 1 0.24941600 0.28790900 0.61815900 1
O O15 1 0.75058400 0.71209100 0.38184100 1
O O16 1 0.79456200 0.03095700 0.61038700 1
O O17 1 0.20543800 0.96904300 0.38961300 1
O O18 1 0.96904300 0.20543800 0.88961300 1
O O19 1 0.03095700 0.79456200 0.11038700 1
| # generated using pymatgen
data_KSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71340600
_cell_length_b 9.74774800
_cell_length_c 7.11083762
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.21370236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSm(CO3)2
_chemical_formula_sum 'K4 Sm4 C8 O24'
_cell_volume 563.04029430
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.87985500 0.25000000 1.0
K K1 1 0.50000000 0.12014500 0.75000000 1.0
K K2 1 0.00000000 0.37985500 0.25000000 1.0
K K3 1 0.00000000 0.62014500 0.75000000 1.0
Sm Sm4 1 0.50000000 0.40281300 0.25000000 1.0
Sm Sm5 1 0.50000000 0.59718700 0.75000000 1.0
Sm Sm6 1 0.00000000 0.90281300 0.25000000 1.0
Sm Sm7 1 0.00000000 0.09718700 0.75000000 1.0
C C8 1 0.76764700 0.12214300 0.24202100 1.0
C C9 1 0.23235300 0.87785700 0.75797900 1.0
C C10 1 0.23235300 0.12214300 0.25797900 1.0
C C11 1 0.76764700 0.87785700 0.74202100 1.0
C C12 1 0.26764700 0.62214300 0.24202100 1.0
C C13 1 0.73235300 0.37785700 0.75797900 1.0
C C14 1 0.73235300 0.62214300 0.25797900 1.0
C C15 1 0.26764700 0.37785700 0.74202100 1.0
O O16 1 0.67139200 0.22431200 0.22050800 1.0
O O17 1 0.32860800 0.77568800 0.77949200 1.0
O O18 1 0.32860800 0.22431200 0.27949200 1.0
O O19 1 0.67139200 0.77568800 0.72050800 1.0
O O20 1 0.73133750 0.01924650 0.11815900 1.0
O O21 1 0.26866250 0.98075350 0.88184100 1.0
O O22 1 0.26866250 0.01924650 0.38184100 1.0
O O23 1 0.73133750 0.98075350 0.61815900 1.0
O O24 1 0.41275950 0.61819750 0.38961300 1.0
O O25 1 0.58724050 0.38180250 0.61038700 1.0
O O26 1 0.58724050 0.61819750 0.11038700 1.0
O O27 1 0.41275950 0.38180250 0.88961300 1.0
O O28 1 0.17139200 0.72431200 0.22050800 1.0
O O29 1 0.82860800 0.27568800 0.77949200 1.0
O O30 1 0.82860800 0.72431200 0.27949200 1.0
O O31 1 0.17139200 0.27568800 0.72050800 1.0
O O32 1 0.23133750 0.51924650 0.11815900 1.0
O O33 1 0.76866250 0.48075350 0.88184100 1.0
O O34 1 0.76866250 0.51924650 0.38184100 1.0
O O35 1 0.23133750 0.48075350 0.61815900 1.0
O O36 1 0.91275950 0.11819750 0.38961300 1.0
O O37 1 0.08724050 0.88180250 0.61038700 1.0
O O38 1 0.08724050 0.11819750 0.11038700 1.0
O O39 1 0.91275950 0.88180250 0.88961300 1.0
| [
[
1.7003618655458306,
3.869880337464641,
3.7566660122113524
],
[
3.4997707409272603,
2.3704027212791066,
0.2012472022113525
],
[
5.616526777326271,
0.6064743896301287,
3.7566660122113524
],
[
-0.41639417085318065,
5.633808669113619,
0.20124720221135253
]... | [
[
6.344310498545195,
0,
-1.5764622027886475
],
[
-1.1441778920721035,
6.2402830587437474,
-1.5764622027886475
],
[
0,
0,
7.11083762
]
] | [
19,
19,
62,
62,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563301 | 4.3638 | 0 | 15 | 15 | [
"C",
"K",
"O",
"Sm"
] |
mp-779451 | mp-779451 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88297688
_cell_length_b 4.88297688
_cell_length_c 6.16995100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.77147112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe4 O2 F6'
_cell_volume 147.04269113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.96944900 0.96944900 0.75000000 1
Fe Fe1 1 0.03055100 0.03055100 0.25000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.33186300 0.33186300 0.25000000 1
O O5 1 0.66813700 0.66813700 0.75000000 1
F F6 1 0.79514500 0.20485500 0.00000000 1
F F7 1 0.79514500 0.20485500 0.50000000 1
F F8 1 0.29013400 0.29013400 0.75000000 1
F F9 1 0.70986600 0.70986600 0.25000000 1
F F10 1 0.20485500 0.79514500 0.50000000 1
F F11 1 0.20485500 0.79514500 0.00000000 1
| # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79799800
_cell_length_b 7.01149600
_cell_length_c 6.16995100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe8 O4 F12'
_cell_volume 294.08538187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.96944900 0.00000000 0.75000000 1.0
Fe Fe1 1 0.03055100 0.00000000 0.25000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.46944900 0.50000000 0.75000000 1.0
Fe Fe5 1 0.53055100 0.50000000 0.25000000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.33186300 0.00000000 0.25000000 1.0
O O9 1 0.66813700 0.00000000 0.75000000 1.0
O O10 1 0.83186300 0.50000000 0.25000000 1.0
O O11 1 0.16813700 0.50000000 0.75000000 1.0
F F12 1 0.50000000 0.29514500 0.00000000 1.0
F F13 1 0.50000000 0.29514500 0.50000000 1.0
F F14 1 0.29013400 0.00000000 0.75000000 1.0
F F15 1 0.70986600 0.00000000 0.25000000 1.0
F F16 1 0.50000000 0.70485500 0.50000000 1.0
F F17 1 0.50000000 0.70485500 0.00000000 1.0
F F18 1 0.00000000 0.79514500 0.00000000 1.0
F F19 1 0.00000000 0.79514500 0.50000000 1.0
F F20 1 0.79013400 0.50000000 0.75000000 1.0
F F21 1 0.20986600 0.50000000 0.25000000 1.0
F F22 1 0.00000000 0.20485500 0.50000000 1.0
F F23 1 0.00000000 0.20485500 0.00000000 1.0
| [
[
4.587460815736822,
4.731534660949503,
1.5424877500000007
],
[
0.1445682190415129,
0.14910853013069103,
4.62746325
],
[
2.366014517389168,
2.440321595540097,
6.169951
],
[
2.366014517389168,
2.440321595540097,
3.0849755000000005
],
[
1.57038535156... | [
[
4.88297688,
0,
2.989961003201265e-16
],
[
-0.1509478452216645,
4.880643191080195,
2.989961003201265e-16
],
[
0,
0,
6.169951
]
] | [
26,
26,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.302194 | 0 | 0.054445 | 63 | 63 | [
"F",
"Fe",
"O"
] |
mp-877 | mp-877 | Er2In | # generated using pymatgen
data_Er2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35167568
_cell_length_b 5.35167568
_cell_length_c 6.67716700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2In
_chemical_formula_sum 'Er4 In2'
_cell_volume 165.61606461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333300 0.66666700 0.75000000 1
Er Er1 1 0.66666700 0.33333300 0.25000000 1
Er Er2 1 0.00000000 0.00000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
In In4 1 0.66666700 0.33333300 0.75000000 1
In In5 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_Er2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35167568
_cell_length_b 5.35167568
_cell_length_c 6.67716700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2In
_chemical_formula_sum 'Er4 In2'
_cell_volume 165.61605798
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.75000000 1.0
Er Er1 1 0.66666667 0.33333333 0.25000000 1.0
Er Er2 1 0.00000000 0.00000000 0.50000000 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
In In4 1 0.66666667 0.33333333 0.75000000 1.0
In In5 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
2.6758379997588335,
1.5448956664861835,
1.669291750000001
],
[
3.940671493001381e-16,
3.0897913329723674,
5.0078752500000006
],
[
0,
0,
3.3385835
],
[
0,
0,
0
],
[
3.940671493001381e-16,
3.0897913329723674,
1.6692917500000006
],
[
... | [
[
5.351675999517667,
0,
1.5160064271438236e-15
],
[
-2.675837999758833,
4.634686999458551,
3.276956245793367e-16
],
[
0,
0,
6.677167
]
] | [
68,
68,
68,
68,
49,
49
] | [
1,
1,
1
] | -0.342783 | 0 | 0 | 194 | 194 | [
"Er",
"In"
] |
mp-2714 | mp-2714 | Pr2Au | # generated using pymatgen
data_Pr2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15280700
_cell_length_b 7.40620500
_cell_length_c 9.42382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Au
_chemical_formula_sum 'Pr8 Au4'
_cell_volume 359.63906826
_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 0.25000000 0.49300400 0.17448600 1
Pr Pr1 1 0.75000000 0.50699600 0.82551400 1
Pr Pr2 1 0.25000000 0.99300400 0.32551400 1
Pr Pr3 1 0.75000000 0.00699600 0.67448600 1
Pr Pr4 1 0.75000000 0.64992200 0.41371000 1
Pr Pr5 1 0.25000000 0.35007800 0.58629000 1
Pr Pr6 1 0.75000000 0.14992200 0.08629000 1
Pr Pr7 1 0.25000000 0.85007800 0.91371000 1
Au Au8 1 0.25000000 0.25914400 0.90372500 1
Au Au9 1 0.75000000 0.74085600 0.09627500 1
Au Au10 1 0.25000000 0.75914400 0.59627500 1
Au Au11 1 0.75000000 0.24085600 0.40372500 1
| # generated using pymatgen
data_Pr2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15280700
_cell_length_b 7.40620500
_cell_length_c 9.42382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Au
_chemical_formula_sum 'Pr8 Au4'
_cell_volume 359.63906826
_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 0.25000000 0.99300400 0.67448600 1.0
Pr Pr1 1 0.75000000 0.00699600 0.32551400 1.0
Pr Pr2 1 0.25000000 0.49300400 0.82551400 1.0
Pr Pr3 1 0.75000000 0.50699600 0.17448600 1.0
Pr Pr4 1 0.75000000 0.14992200 0.91371000 1.0
Pr Pr5 1 0.25000000 0.85007800 0.08629000 1.0
Pr Pr6 1 0.75000000 0.64992200 0.58629000 1.0
Pr Pr7 1 0.25000000 0.35007800 0.41371000 1.0
Au Au8 1 0.25000000 0.75914400 0.40372500 1.0
Au Au9 1 0.75000000 0.24085600 0.59627500 1.0
Au Au10 1 0.25000000 0.25914400 0.09627500 1.0
Au Au11 1 0.75000000 0.74085600 0.90372500 1.0
| [
[
1.2882017499999998,
3.65128868982,
1.6443257034360004
],
[
3.86460525,
3.75491631018,
7.7795002965640005
],
[
1.2882017499999996,
7.35439118982,
3.067587296564001
],
[
3.8646052500000003,
0.051813810179999996,
6.356238703436
],
[
3.86460525,
... | [
[
5.152807,
0,
3.155184299587038e-16
],
[
-4.534992623539561e-16,
7.406205,
4.534992623539561e-16
],
[
0,
0,
9.423826
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.537832 | 0 | 0 | 62 | 62 | [
"Au",
"Pr"
] |
mp-1224715 | mp-1224715 | Fe2(PdAu)3 | # generated using pymatgen
data_Fe2(PdAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98469100
_cell_length_b 3.98856300
_cell_length_c 7.78319300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2(PdAu)3
_chemical_formula_sum 'Fe2 Pd3 Au3'
_cell_volume 123.69977363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.74139400 1
Fe Fe1 1 0.00000000 0.00000000 0.25860600 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1
Au Au5 1 0.50000000 0.50000000 0.74660200 1
Au Au6 1 0.50000000 0.50000000 0.25339800 1
Au Au7 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Fe2(PdAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98469100
_cell_length_b 3.98856300
_cell_length_c 7.78319300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2(PdAu)3
_chemical_formula_sum 'Fe2 Pd3 Au3'
_cell_volume 123.69977363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.74139400 1.0
Fe Fe1 1 0.00000000 0.00000000 0.25860600 1.0
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1.0
Au Au5 1 0.50000000 0.50000000 0.74660200 1.0
Au Au6 1 0.50000000 0.50000000 0.25339800 1.0
Au Au7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
5.770412591042
],
[
0,
0,
2.012780408958
],
[
1.9923455,
0,
3.8915965
],
[
-1.2211452277868913e-16,
1.9942815,
1.2211452277868913e-16
],
[
-1.2211452277868913e-16,
1.9942815,
3.8915965
],
[
1.9923454999999999,
1.9942815,... | [
[
3.984691,
0,
2.439919539370633e-16
],
[
-2.4422904555737825e-16,
3.988563,
2.4422904555737825e-16
],
[
0,
0,
7.783193
]
] | [
26,
26,
46,
46,
46,
79,
79,
79
] | [
1,
1,
1
] | -0.001351 | 0 | 0.074146 | 47 | 47 | [
"Au",
"Fe",
"Pd"
] |
mp-8094 | mp-8094 | Ba2Hg | # generated using pymatgen
data_Ba2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20635661
_cell_length_b 8.20635661
_cell_length_c 8.20635661
_cell_angle_alpha 149.85614067
_cell_angle_beta 149.85614067
_cell_angle_gamma 43.15261362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Hg
_chemical_formula_sum 'Ba2 Hg1'
_cell_volume 138.99929645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36949700 0.36949700 0.00000000 1
Ba Ba1 1 0.63050300 0.63050300 0.00000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ba2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26782200
_cell_length_b 4.26782200
_cell_length_c 15.26265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Hg
_chemical_formula_sum 'Ba4 Hg2'
_cell_volume 277.99859272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63050300 1.0
Ba Ba1 1 0.50000000 0.50000000 0.86949700 1.0
Ba Ba2 1 0.50000000 0.50000000 0.13050300 1.0
Ba Ba3 1 0.00000000 0.00000000 0.36949700 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.4122745585604897,
1.5186913334904864,
5.244336372085521
],
[
2.4098797716789697,
2.591467432319484,
0.7424841535489256
],
[
0,
0,
0
]
] | [
[
4.121009525245184,
0,
-1.1097680423145402
],
[
-0.29885519500572455,
4.110158765809969,
-1.1097680420510139
],
[
0,
0,
8.20635661
]
] | [
56,
56,
80
] | [
1,
1,
1
] | -0.383994 | 0 | 0 | 139 | 139 | [
"Ba",
"Hg"
] |
mp-1218626 | mp-1218626 | Sr4Fe2MoWO12 | # generated using pymatgen
data_Sr4Fe2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63622700
_cell_length_b 5.68271420
_cell_length_c 9.83466133
_cell_angle_alpha 89.21588698
_cell_angle_beta 106.58146921
_cell_angle_gamma 119.51227600
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Fe2MoWO12
_chemical_formula_sum 'Sr4 Fe2 Mo1 W1 O12'
_cell_volume 259.66653108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75446000 0.62649100 0.38508100 1
Sr Sr1 1 0.74583300 0.12519700 0.86245800 1
Sr Sr2 1 0.25416700 0.87480300 0.13754200 1
Sr Sr3 1 0.24554000 0.37350900 0.61491900 1
Fe Fe4 1 0.00061000 0.25174000 0.25355800 1
Fe Fe5 1 0.99939000 0.74826000 0.74644200 1
Mo Mo6 1 0.50000000 0.00000000 0.50000000 1
W W7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.74114900 0.85940700 0.11925100 1
O O9 1 0.75761400 0.38555300 0.63326100 1
O O10 1 0.24238600 0.61444700 0.36673900 1
O O11 1 0.25885100 0.14059300 0.88074900 1
O O12 1 0.20517400 0.09680700 0.38615900 1
O O13 1 0.22805200 0.61211000 0.90014600 1
O O14 1 0.79482600 0.90319300 0.61384100 1
O O15 1 0.77194800 0.38789000 0.09985400 1
O O16 1 0.71205500 0.64207700 0.86394900 1
O O17 1 0.71229400 0.13997200 0.35348400 1
O O18 1 0.28770600 0.86002800 0.64651600 1
O O19 1 0.28794500 0.35792300 0.13605100 1
| # generated using pymatgen
data_Sr4Fe2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63622700
_cell_length_b 5.68271420
_cell_length_c 9.83466133
_cell_angle_alpha 89.21588698
_cell_angle_beta 106.58146921
_cell_angle_gamma 119.51227600
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Fe2MoWO12
_chemical_formula_sum 'Sr4 Fe2 Mo1 W1 O12'
_cell_volume 259.66653125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75446000 0.62649100 0.38508100 1.0
Sr Sr1 1 0.74583300 0.12519700 0.86245800 1.0
Sr Sr2 1 0.25416700 0.87480300 0.13754200 1.0
Sr Sr3 1 0.24554000 0.37350900 0.61491900 1.0
Fe Fe4 1 0.00061000 0.25174000 0.25355800 1.0
Fe Fe5 1 0.99939000 0.74826000 0.74644200 1.0
Mo Mo6 1 0.50000000 0.00000000 0.50000000 1.0
W W7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.74114900 0.85940700 0.11925100 1.0
O O9 1 0.75761400 0.38555300 0.63326100 1.0
O O10 1 0.24238600 0.61444700 0.36673900 1.0
O O11 1 0.25885100 0.14059300 0.88074900 1.0
O O12 1 0.20517400 0.09680700 0.38615900 1.0
O O13 1 0.22805200 0.61211000 0.90014600 1.0
O O14 1 0.79482600 0.90319300 0.61384100 1.0
O O15 1 0.77194800 0.38789000 0.09985400 1.0
O O16 1 0.71205500 0.64207700 0.86394900 1.0
O O17 1 0.71229400 0.13997200 0.35348400 1.0
O O18 1 0.28770600 0.86002800 0.64651600 1.0
O O19 1 0.28794500 0.35792300 0.13605100 1.0
| [
[
5.157780574635533,
1.825641902712378,
7.290083821109977
],
[
6.563762750343133,
4.275872906458737,
2.6203509314893996
],
[
1.735749916261696,
0.611939442674425,
8.900535417819821
],
[
3.141732091969296,
3.062170446420784,
4.230802528199243
],
[
2... | [
[
5.401844064051886,
0,
1.6084574918835755
],
[
2.897668602552943,
4.887812349133162,
0.07776752742564605
],
[
0,
0,
9.83466133
]
] | [
38,
38,
38,
38,
26,
26,
42,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.579183 | 1.0628 | 0.019207 | 2 | 2 | [
"Fe",
"Mo",
"O",
"Sr",
"W"
] |
mp-1187578 | mp-1187578 | YbNbO3 | # generated using pymatgen
data_YbNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01941000
_cell_length_b 4.01941000
_cell_length_c 4.01941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNbO3
_chemical_formula_sum 'Yb1 Nb1 O3'
_cell_volume 64.93620829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_YbNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01941000
_cell_length_b 4.01941000
_cell_length_c 4.01941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNbO3
_chemical_formula_sum 'Yb1 Nb1 O3'
_cell_volume 64.93620829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.009705,
2.009705,
2.0097050000000003
],
[
2.009705,
2.009705,
2.4611787954804313e-16
],
[
2.009705,
0,
2.009705
],
[
-1.2305893977402156e-16,
2.009705,
2.009705
]
] | [
[
4.01941,
0,
2.4611787954804313e-16
],
[
-2.4611787954804313e-16,
4.01941,
2.4611787954804313e-16
],
[
0,
0,
4.01941
]
] | [
70,
41,
8,
8,
8
] | [
1,
1,
1
] | -3.172027 | 0 | 0.018435 | 221 | 221 | [
"Nb",
"O",
"Yb"
] |
mp-1188577 | mp-1188577 | TmGe2Pt | # generated using pymatgen
data_TmGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33556500
_cell_length_b 8.76915400
_cell_length_c 9.49433578
_cell_angle_alpha 117.50395029
_cell_angle_beta 103.19840800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGe2Pt
_chemical_formula_sum 'Tm4 Ge8 Pt4'
_cell_volume 309.38085806
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.26351900 0.00000000 1
Tm Tm1 1 0.00000000 0.73648100 0.00000000 1
Tm Tm2 1 0.79692000 0.29692000 0.59384000 1
Tm Tm3 1 0.20308000 0.70308000 0.40616000 1
Ge Ge4 1 0.42619500 0.92619500 0.85238900 1
Ge Ge5 1 0.57380500 0.07380500 0.14761100 1
Ge Ge6 1 0.42572200 0.42572200 0.85144400 1
Ge Ge7 1 0.57427800 0.57427800 0.14855600 1
Ge Ge8 1 0.19944500 0.04873900 0.39889100 1
Ge Ge9 1 0.80055500 0.95126100 0.60110900 1
Ge Ge10 1 0.19944500 0.35015200 0.39889100 1
Ge Ge11 1 0.80055500 0.64984800 0.60110900 1
Pt Pt12 1 0.35266500 0.10311700 0.70533000 1
Pt Pt13 1 0.64733500 0.89688300 0.29467000 1
Pt Pt14 1 0.35266500 0.60221300 0.70533000 1
Pt Pt15 1 0.64733500 0.39778700 0.29467000 1
| # generated using pymatgen
data_TmGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33556500
_cell_length_b 8.76915400
_cell_length_c 16.27496400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGe2Pt
_chemical_formula_sum 'Tm8 Ge16 Pt8'
_cell_volume 618.76171612
_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
Tm Tm0 1 0.00000000 0.26351900 0.00000000 1.0
Tm Tm1 1 0.00000000 0.73648100 0.00000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.29692000 1.0
Tm Tm3 1 0.00000000 0.50000000 0.20308000 1.0
Tm Tm4 1 0.50000000 0.76351900 0.50000000 1.0
Tm Tm5 1 0.50000000 0.23648100 0.50000000 1.0
Tm Tm6 1 0.00000000 0.50000000 0.79692000 1.0
Tm Tm7 1 0.50000000 0.00000000 0.70308000 1.0
Ge Ge8 1 0.00000000 0.50000000 0.42619450 1.0
Ge Ge9 1 0.50000000 0.00000000 0.07380550 1.0
Ge Ge10 1 0.00000000 0.00000000 0.42572200 1.0
Ge Ge11 1 0.50000000 0.50000000 0.07427800 1.0
Ge Ge12 1 0.00000000 0.84929350 0.19944550 1.0
Ge Ge13 1 0.50000000 0.65070650 0.30055450 1.0
Ge Ge14 1 0.00000000 0.15070650 0.19944550 1.0
Ge Ge15 1 0.50000000 0.34929350 0.30055450 1.0
Ge Ge16 1 0.50000000 0.00000000 0.92619450 1.0
Ge Ge17 1 0.00000000 0.50000000 0.57380550 1.0
Ge Ge18 1 0.50000000 0.50000000 0.92572200 1.0
Ge Ge19 1 0.00000000 0.00000000 0.57427800 1.0
Ge Ge20 1 0.50000000 0.34929350 0.69944550 1.0
Ge Ge21 1 0.00000000 0.15070650 0.80055450 1.0
Ge Ge22 1 0.50000000 0.65070650 0.69944550 1.0
Ge Ge23 1 0.00000000 0.84929350 0.80055450 1.0
Pt Pt24 1 0.00000000 0.75045200 0.35266500 1.0
Pt Pt25 1 0.50000000 0.74954800 0.14733500 1.0
Pt Pt26 1 0.00000000 0.24954800 0.35266500 1.0
Pt Pt27 1 0.50000000 0.25045200 0.14733500 1.0
Pt Pt28 1 0.50000000 0.25045200 0.85266500 1.0
Pt Pt29 1 0.00000000 0.24954800 0.64733500 1.0
Pt Pt30 1 0.50000000 0.74954800 0.85266500 1.0
Pt Pt31 1 0.00000000 0.75045200 0.64733500 1.0
| [
[
3.9707714395430647,
2.0343285787288754,
-2.057080635907354
],
[
-0.6994547005734354,
5.6855268348423476,
-2.9825130909552833
],
[
0.18947631132297857,
5.427675944173656,
0.8079382409843234
],
[
3.0818404276466507,
2.292179469397568,
3.6468038120609028
... | [
[
4.221042123023577,
0,
-0.9899127561990575
],
[
-0.9497253840539476,
7.7198554135712225,
-4.04968097066358
],
[
0,
0,
9.494335779907864
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.821419 | 0 | 0.024397 | 71 | 71 | [
"Ge",
"Pt",
"Tm"
] |
mp-1095377 | mp-1095377 | ErSnPd | # generated using pymatgen
data_ErSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65679200
_cell_length_b 7.05123500
_cell_length_c 8.00551700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPd
_chemical_formula_sum 'Er4 Sn4 Pd4'
_cell_volume 262.87023486
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.50593500 0.78180100 1
Er Er1 1 0.25000000 0.00593500 0.71819900 1
Er Er2 1 0.75000000 0.49406500 0.21819900 1
Er Er3 1 0.75000000 0.99406500 0.28180100 1
Sn Sn4 1 0.25000000 0.70409700 0.41511800 1
Sn Sn5 1 0.25000000 0.20409700 0.08488200 1
Sn Sn6 1 0.75000000 0.29590300 0.58488200 1
Sn Sn7 1 0.75000000 0.79590300 0.91511800 1
Pd Pd8 1 0.25000000 0.77798300 0.08284600 1
Pd Pd9 1 0.25000000 0.27798300 0.41715400 1
Pd Pd10 1 0.75000000 0.22201700 0.91715400 1
Pd Pd11 1 0.75000000 0.72201700 0.58284600 1
| # generated using pymatgen
data_ErSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65679200
_cell_length_b 7.05123500
_cell_length_c 8.00551700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPd
_chemical_formula_sum 'Er4 Sn4 Pd4'
_cell_volume 262.87023486
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.50593500 0.21819900 1.0
Er Er1 1 0.25000000 0.00593500 0.28180100 1.0
Er Er2 1 0.75000000 0.49406500 0.78180100 1.0
Er Er3 1 0.75000000 0.99406500 0.71819900 1.0
Sn Sn4 1 0.25000000 0.70409700 0.58488200 1.0
Sn Sn5 1 0.25000000 0.20409700 0.91511800 1.0
Sn Sn6 1 0.75000000 0.29590300 0.41511800 1.0
Sn Sn7 1 0.75000000 0.79590300 0.08488200 1.0
Pd Pd8 1 0.25000000 0.77798300 0.91715400 1.0
Pd Pd9 1 0.25000000 0.27798300 0.58284600 1.0
Pd Pd10 1 0.75000000 0.22201700 0.08284600 1.0
Pd Pd11 1 0.75000000 0.72201700 0.41715400 1.0
| [
[
1.1641979999999998,
3.567466579725,
6.2587211961169995
],
[
1.164198,
0.041849079725,
5.7495543038829995
],
[
3.4925940000000004,
3.483768420275,
1.7467958038830003
],
[
3.492594,
7.009385920275,
2.2559626961170007
],
[
1.1641979999999998,
4.... | [
[
4.656792,
0,
2.8514627085475006e-16
],
[
-4.3176361863928937e-16,
7.051235,
4.3176361863928937e-16
],
[
0,
0,
8.005517
]
] | [
68,
68,
68,
68,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.897158 | 0 | 0.034869 | 62 | 62 | [
"Er",
"Pd",
"Sn"
] |
mp-1229211 | mp-1229211 | Cs(NbS2)2 | # generated using pymatgen
data_Cs(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48084024
_cell_length_b 5.85283543
_cell_length_c 17.53061300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.96344381
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(NbS2)2
_chemical_formula_sum 'Cs2 Nb4 S8'
_cell_volume 357.14733865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1
Nb Nb2 1 0.00025200 0.00093300 0.74999700 1
Nb Nb3 1 0.50025200 0.50093300 0.75000300 1
Nb Nb4 1 0.99974800 0.99906700 0.25000300 1
Nb Nb5 1 0.49974800 0.49906700 0.24999700 1
S S6 1 0.49993400 0.16629400 0.66233100 1
S S7 1 0.99989600 0.66450800 0.66231600 1
S S8 1 0.00010400 0.33549200 0.33768400 1
S S9 1 0.50006600 0.83370600 0.33766900 1
S S10 1 0.00006600 0.33370600 0.16233100 1
S S11 1 0.50010400 0.83549200 0.16231600 1
S S12 1 0.49989600 0.16450800 0.83768400 1
S S13 1 0.99993400 0.66629400 0.83766900 1
| # generated using pymatgen
data_Cs(NbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48084024
_cell_length_b 5.85283543
_cell_length_c 17.53061300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(NbS2)2
_chemical_formula_sum 'Cs2 Nb4 S8'
_cell_volume 357.14741102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb2 1 0.00000000 0.00093300 0.74999700 1.0
Nb Nb3 1 0.50000000 0.50093300 0.75000300 1.0
Nb Nb4 1 0.00000000 0.99906700 0.25000300 1.0
Nb Nb5 1 0.50000000 0.49906700 0.24999700 1.0
S S6 1 0.50000000 0.16629400 0.66233100 1.0
S S7 1 0.00000000 0.66450800 0.66231600 1.0
S S8 1 0.00000000 0.33549200 0.33768400 1.0
S S9 1 0.50000000 0.83370600 0.33766900 1.0
S S10 1 0.00000000 0.33370600 0.16233100 1.0
S S11 1 0.50000000 0.83549200 0.16231600 1.0
S S12 1 0.50000000 0.16450800 0.83768400 1.0
S S13 1 0.00000000 0.66629400 0.83766900 1.0
| [
[
0,
0,
8.7653065
],
[
1.7422872501038213,
2.9264171193613184,
2.857614008386257e-16
],
[
0.0008806558052537305,
0.00546069434472822,
13.147907158160999
],
[
1.7431679059090752,
2.9318778137060466,
13.148012341839
],
[
3.4836938444023886,
5.847... | [
[
3.48084024,
0,
2.1313999291296523e-16
],
[
0.003734260207642591,
5.852834238722637,
3.5838280876428613e-16
],
[
0,
0,
17.530613
]
] | [
55,
55,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.488699 | 0 | 0 | 58 | 58 | [
"Cs",
"Nb",
"S"
] |
mp-981933 | mp-981933 | NaPd2Pb | # generated using pymatgen
data_NaPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75402031
_cell_length_b 4.75402031
_cell_length_c 4.75402031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPd2Pb
_chemical_formula_sum 'Na1 Pd2 Pb1'
_cell_volume 75.97454378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NaPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72320000
_cell_length_b 6.72320000
_cell_length_c 6.72320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPd2Pb
_chemical_formula_sum 'Na4 Pd8 Pb4'
_cell_volume 303.89817487
_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
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
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
| [
[
2.7447349057114474,
1.9408206643879848,
4.754020309999999
],
[
4.117102358567171,
2.9112309965819763,
7.131030464999999
],
[
1.3723674528557237,
0.970410332193992,
2.377010154999999
],
[
0,
0,
0
]
] | [
[
4.1171023585671715,
0,
2.3770101550000002
],
[
1.372367452855723,
3.881641328775968,
2.3770101550000002
],
[
0,
0,
4.754020309999999
]
] | [
11,
46,
46,
82
] | [
1,
1,
1
] | -0.233844 | 0 | 0.013356 | 225 | 225 | [
"Na",
"Pd",
"Pb"
] |
mp-1039594 | mp-1039594 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71401147
_cell_length_b 6.71401147
_cell_length_c 7.65289500
_cell_angle_alpha 76.16426747
_cell_angle_beta 76.16426747
_cell_angle_gamma 27.30774492
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce3 Mg3'
_cell_volume 153.39762446
_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 0.66612600 0.66612600 0.65517600 1
Ce Ce1 1 0.07881300 0.07881300 0.39205700 1
Ce Ce2 1 0.69935000 0.69935000 0.07038500 1
Mg Mg3 1 0.98425400 0.98425400 0.00105200 1
Mg Mg4 1 0.39005200 0.39005200 0.72121200 1
Mg Mg5 1 0.34807300 0.34807300 0.32678600 1
| # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04854000
_cell_length_b 3.16976400
_cell_length_c 7.65289500
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.24648303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce6 Mg6'
_cell_volume 306.79524921
_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
Ce Ce0 1 0.66612600 0.00000000 0.34482400 1.0
Ce Ce1 1 0.57881300 0.50000000 0.60794300 1.0
Ce Ce2 1 0.69935000 0.00000000 0.92961500 1.0
Ce Ce3 1 0.16612600 0.50000000 0.34482400 1.0
Ce Ce4 1 0.07881300 0.00000000 0.60794300 1.0
Ce Ce5 1 0.19935000 0.50000000 0.92961500 1.0
Mg Mg6 1 0.98425400 0.00000000 0.99894800 1.0
Mg Mg7 1 0.89005200 0.50000000 0.27878800 1.0
Mg Mg8 1 0.84807300 0.50000000 0.67321400 1.0
Mg Mg9 1 0.48425400 0.50000000 0.99894800 1.0
Mg Mg10 1 0.39005200 0.00000000 0.27878800 1.0
Mg Mg11 1 0.34807300 0.00000000 0.67321400 1.0
| [
[
1.6515412260620432e-16,
4.222586421693066,
3.941868706563398
],
[
1.5848820007568387,
5.32685536218345,
1.6478701970932783
],
[
-2.2924348779589947e-16,
3.802394339427509,
-0.42678767491011194
],
[
-3.679046320999693e-16,
0.1991435265878121,
-0.042512155... | [
[
3.169764001513678,
0,
1.940920669253116e-16
],
[
-1.5848820007568394,
6.323622716493446,
-1.6055823873026969
],
[
0,
0,
7.652895
]
] | [
58,
58,
58,
12,
12,
12
] | [
1,
1,
1
] | 0.031908 | 0 | 0.050713 | 8 | 8 | [
"Ce",
"Mg"
] |
mp-1216345 | mp-1216345 | UAlAu | # generated using pymatgen
data_UAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63557069
_cell_length_b 5.63557069
_cell_length_c 5.63557069
_cell_angle_alpha 129.07455048
_cell_angle_beta 120.45449322
_cell_angle_gamma 82.11501875
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlAu
_chemical_formula_sum 'U2 Al2 Au2'
_cell_volume 115.24936918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24533500 0.50000000 0.74533500 1
U U1 1 0.75466500 0.50000000 0.25466500 1
Al Al2 1 0.33753300 0.83753300 0.50000000 1
Al Al3 1 0.66246700 0.16246700 0.50000000 1
Au Au4 1 0.17435000 0.17435000 0.00000000 1
Au Au5 1 0.82565000 0.82565000 0.00000000 1
| # generated using pymatgen
data_UAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84573200
_cell_length_b 5.59681200
_cell_length_c 8.49901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlAu
_chemical_formula_sum 'U4 Al4 Au4'
_cell_volume 230.49873793
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.75466500 0.00000000 1.0
U U1 1 0.50000000 0.24533500 0.00000000 1.0
U U2 1 0.00000000 0.25466500 0.50000000 1.0
U U3 1 0.00000000 0.74533500 0.50000000 1.0
Al Al4 1 0.00000000 0.50000000 0.16246700 1.0
Al Al5 1 0.50000000 0.00000000 0.33753300 1.0
Al Al6 1 0.50000000 0.00000000 0.66246700 1.0
Al Al7 1 0.00000000 0.50000000 0.83753300 1.0
Au Au8 1 0.50000000 0.50000000 0.32565000 1.0
Au Au9 1 0.00000000 0.00000000 0.17435000 1.0
Au Au10 1 0.00000000 0.00000000 0.82565000 1.0
Au Au11 1 0.50000000 0.50000000 0.67435000 1.0
| [
[
1.18881836075043,
3.5275450680743163,
2.496588188133078
],
[
1.8628517175228294,
1.146774090856224,
-1.7234729730366256
],
[
-0.16589060798316835,
3.096582190259238,
-0.3483799937092534
],
[
3.217560686256428,
1.5777369686713019,
1.1214952088057062
],
... | [
[
4.375042659453239,
0,
-2.083295541598429
],
[
-1.3233725811799795,
4.67431915893054,
-2.7791599333051185
],
[
0,
0,
5.63557069
]
] | [
92,
92,
13,
13,
79,
79
] | [
1,
1,
1
] | -0.310886 | 0 | 0 | 71 | 71 | [
"Al",
"Au",
"U"
] |
mp-865578 | mp-865578 | LiNd2Ga | # generated using pymatgen
data_LiNd2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26144014
_cell_length_b 5.26144014
_cell_length_c 5.26144014
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2Ga
_chemical_formula_sum 'Li1 Nd2 Ga1'
_cell_volume 102.99091173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiNd2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44080000
_cell_length_b 7.44080000
_cell_length_c 7.44080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2Ga
_chemical_formula_sum 'Li4 Nd8 Ga4'
_cell_volume 411.96364752
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd8 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd9 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd10 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd11 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.556540821731153,
3.221960913799422,
7.89216021
],
[
1.5188469405770508,
1.0739869712664736,
2.63072007
],
[
3.037693881154102,
2.147973942532948,
5.2614401399999995
]
] | [
[
4.556540821731154,
0,
2.6307200699999997
],
[
1.51884694057705,
4.295947885065896,
2.63072007
],
[
0,
0,
5.2614401399999995
]
] | [
3,
60,
60,
31
] | [
1,
1,
1
] | -0.295275 | 0 | 0.003741 | 225 | 225 | [
"Li",
"Nd",
"Ga"
] |
mp-1226926 | mp-1226926 | Ce(Co5Mo)2 | # generated using pymatgen
data_Ce(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66477200
_cell_length_b 6.42954650
_cell_length_c 6.42954650
_cell_angle_alpha 97.44023877
_cell_angle_beta 111.26982962
_cell_angle_gamma 68.73017038
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Co5Mo)2
_chemical_formula_sum 'Ce1 Co10 Mo2'
_cell_volume 167.46036296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.70994400 0.79005600 0.20994400 1
Co Co2 1 0.29005600 0.20994400 0.79005600 1
Co Co3 1 0.50000000 0.78000200 0.78000200 1
Co Co4 1 0.50000000 0.21999800 0.21999800 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Co Co7 1 0.50000000 0.50000000 0.00000000 1
Co Co8 1 0.00000000 0.50000000 0.00000000 1
Co Co9 1 0.63991600 0.36008400 0.63991600 1
Co Co10 1 0.36008400 0.63991600 0.36008400 1
Mo Mo11 1 0.00000000 0.35900400 0.35900400 1
Mo Mo12 1 0.00000000 0.64099600 0.64099600 1
| # generated using pymatgen
data_Ce(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66477200
_cell_length_b 8.46310800
_cell_length_c 8.48363000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Co5Mo)2
_chemical_formula_sum 'Ce2 Co20 Mo4'
_cell_volume 334.92072589
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.29005600 0.50000000 1.0
Co Co3 1 0.00000000 0.70994400 0.50000000 1.0
Co Co4 1 0.50000000 0.00000000 0.78000200 1.0
Co Co5 1 0.50000000 0.00000000 0.21999800 1.0
Co Co6 1 0.25000000 0.75000000 0.25000000 1.0
Co Co7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.75000000 0.25000000 0.25000000 1.0
Co Co9 1 0.25000000 0.25000000 0.25000000 1.0
Co Co10 1 0.50000000 0.86008400 0.50000000 1.0
Co Co11 1 0.50000000 0.13991600 0.50000000 1.0
Co Co12 1 0.50000000 0.79005600 0.00000000 1.0
Co Co13 1 0.50000000 0.20994400 0.00000000 1.0
Co Co14 1 0.00000000 0.50000000 0.28000200 1.0
Co Co15 1 0.00000000 0.50000000 0.71999800 1.0
Co Co16 1 0.75000000 0.25000000 0.75000000 1.0
Co Co17 1 0.25000000 0.25000000 0.75000000 1.0
Co Co18 1 0.25000000 0.75000000 0.75000000 1.0
Co Co19 1 0.75000000 0.75000000 0.75000000 1.0
Co Co20 1 0.00000000 0.36008400 0.00000000 1.0
Co Co21 1 0.00000000 0.63991600 0.00000000 1.0
Mo Mo22 1 0.00000000 0.00000000 0.35900400 1.0
Mo Mo23 1 0.00000000 0.00000000 0.64099600 1.0
Mo Mo24 1 0.50000000 0.50000000 0.85900400 1.0
Mo Mo25 1 0.50000000 0.50000000 0.14099600 1.0
| [
[
0,
0,
0
],
[
3.886544620595813,
4.733670692232768,
2.875090700525519
],
[
2.6287195006226307,
1.2578928073581066,
6.106271638695761
],
[
4.821080527988781,
4.673431512807881,
6.903942095499527
],
[
1.694183593229662,
1.3181319867829935,
2... | [
[
4.347018816909652,
0,
1.6921953839369146
],
[
2.1682453043087913,
5.9915634995908755,
0.8596204548377567
],
[
0,
0,
6.429546500446609
]
] | [
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | -0.026806 | 0 | 0.065002 | 71 | 71 | [
"Ce",
"Co",
"Mo"
] |
mp-1228131 | mp-1228131 | Ba4Nb2WO12 | # generated using pymatgen
data_Ba4Nb2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12285077
_cell_length_b 10.12285077
_cell_length_c 10.12285031
_cell_angle_alpha 33.72222992
_cell_angle_beta 33.72222992
_cell_angle_gamma 33.72223174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nb2WO12
_chemical_formula_sum 'Ba4 Nb2 W1 O12'
_cell_volume 284.85053084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28914300 0.28914300 0.28914300 1
Ba Ba1 1 0.71189200 0.71189200 0.71189200 1
Ba Ba2 1 0.13533400 0.13533400 0.13533400 1
Ba Ba3 1 0.86538500 0.86538500 0.86538500 1
Nb Nb4 1 0.00147100 0.00147100 0.00147100 1
Nb Nb5 1 0.42377300 0.42377300 0.42377300 1
W W6 1 0.58004000 0.58004000 0.58004000 1
O O7 1 0.29673500 0.78893300 0.78893300 1
O O8 1 0.78893300 0.78893300 0.29673500 1
O O9 1 0.78893300 0.29673500 0.78893300 1
O O10 1 0.71252700 0.20150800 0.20150800 1
O O11 1 0.20150800 0.20150800 0.71252700 1
O O12 1 0.20150800 0.71252700 0.20150800 1
O O13 1 0.12576400 0.61752500 0.61752500 1
O O14 1 0.61752500 0.61752500 0.12576400 1
O O15 1 0.61752500 0.12576400 0.61752500 1
O O16 1 0.86483000 0.38858800 0.38858800 1
O O17 1 0.38858800 0.38858800 0.86483000 1
O O18 1 0.38858800 0.86483000 0.38858800 1
| # generated using pymatgen
data_Ba4Nb2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87232178
_cell_length_b 5.87232178
_cell_length_c 28.61461960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Nb2WO12
_chemical_formula_sum 'Ba12 Nb6 W3 O36'
_cell_volume 854.55161434
_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 0.00000000 0.00000000 0.28914300 1.0
Ba Ba1 1 0.66666667 0.33333333 0.04522533 1.0
Ba Ba2 1 0.00000000 0.00000000 0.13533400 1.0
Ba Ba3 1 0.66666667 0.33333333 0.19871833 1.0
Ba Ba4 1 0.66666667 0.33333333 0.62247633 1.0
Ba Ba5 1 0.33333333 0.66666667 0.37855867 1.0
Ba Ba6 1 0.66666667 0.33333333 0.46866733 1.0
Ba Ba7 1 0.33333333 0.66666667 0.53205167 1.0
Ba Ba8 1 0.33333333 0.66666667 0.95580967 1.0
Ba Ba9 1 0.00000000 0.00000000 0.71189200 1.0
Ba Ba10 1 0.33333333 0.66666667 0.80200067 1.0
Ba Ba11 1 0.00000000 0.00000000 0.86538500 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00147100 1.0
Nb Nb13 1 0.33333333 0.66666667 0.09043967 1.0
Nb Nb14 1 0.66666667 0.33333333 0.33480433 1.0
Nb Nb15 1 0.00000000 0.00000000 0.42377300 1.0
Nb Nb16 1 0.33333333 0.66666667 0.66813767 1.0
Nb Nb17 1 0.66666667 0.33333333 0.75710633 1.0
W W18 1 0.33333333 0.66666667 0.24670667 1.0
W W19 1 0.00000000 0.00000000 0.58004000 1.0
W W20 1 0.66666667 0.33333333 0.91337333 1.0
O O21 1 0.00520133 0.50260067 0.29153367 1.0
O O22 1 0.49739933 0.99479867 0.29153367 1.0
O O23 1 0.49739933 0.50260067 0.29153367 1.0
O O24 1 0.67401267 0.83700633 0.03851433 1.0
O O25 1 0.16299367 0.32598733 0.03851433 1.0
O O26 1 0.16299367 0.83700633 0.03851433 1.0
O O27 1 0.00549267 0.50274633 0.12027133 1.0
O O28 1 0.49725367 0.99450733 0.12027133 1.0
O O29 1 0.49725367 0.50274633 0.12027133 1.0
O O30 1 0.65082800 0.82541400 0.21400200 1.0
O O31 1 0.17458600 0.34917200 0.21400200 1.0
O O32 1 0.17458600 0.82541400 0.21400200 1.0
O O33 1 0.67186800 0.83593400 0.62486700 1.0
O O34 1 0.16406600 0.32813200 0.62486700 1.0
O O35 1 0.16406600 0.83593400 0.62486700 1.0
O O36 1 0.34067933 0.17033967 0.37184767 1.0
O O37 1 0.82966033 0.65932067 0.37184767 1.0
O O38 1 0.82966033 0.17033967 0.37184767 1.0
O O39 1 0.67215933 0.83607967 0.45360467 1.0
O O40 1 0.16392033 0.32784067 0.45360467 1.0
O O41 1 0.16392033 0.83607967 0.45360467 1.0
O O42 1 0.31749467 0.15874733 0.54733533 1.0
O O43 1 0.84125267 0.68250533 0.54733533 1.0
O O44 1 0.84125267 0.15874733 0.54733533 1.0
O O45 1 0.33853467 0.16926733 0.95820033 1.0
O O46 1 0.83073267 0.66146533 0.95820033 1.0
O O47 1 0.83073267 0.16926733 0.95820033 1.0
O O48 1 0.00734600 0.50367300 0.70518100 1.0
O O49 1 0.49632700 0.99265400 0.70518100 1.0
O O50 1 0.49632700 0.50367300 0.70518100 1.0
O O51 1 0.33882600 0.16941300 0.78693800 1.0
O O52 1 0.83058700 0.66117400 0.78693800 1.0
O O53 1 0.83058700 0.16941300 0.78693800 1.0
O O54 1 0.98416133 0.49208067 0.88066867 1.0
O O55 1 0.50791933 0.01583867 0.88066867 1.0
O O56 1 0.50791933 0.49208067 0.88066867 1.0
| [
[
2.362788129998219,
1.4477723874637536,
2.326980915795425
],
[
5.817363613992702,
3.564525444006413,
11.174529097276801
],
[
1.1059080412985234,
0.6776329646058167,
6.473976954617778
],
[
7.07166144737555,
4.333082618376791,
7.03605304589516
],
[
... | [
[
5.619874430970662,
0,
1.7032826790695523
],
[
2.5518196096881773,
5.007115466961861,
1.7032826790695523
],
[
0,
0,
10.12285031
]
] | [
56,
56,
56,
56,
41,
41,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.103404 | 2.7513 | 0 | 160 | 160 | [
"Ba",
"Nb",
"O",
"W"
] |
mp-1222653 | mp-1222653 | Li2MgAg | # generated using pymatgen
data_Li2MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66650170
_cell_length_b 4.66650170
_cell_length_c 4.66650170
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgAg
_chemical_formula_sum 'Li2 Mg1 Ag1'
_cell_volume 71.85537971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.75000000 0.75000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2MgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59942999
_cell_length_b 6.59942999
_cell_length_c 6.59942999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgAg
_chemical_formula_sum 'Li8 Mg4 Ag4'
_cell_volume 287.42151792
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.6942060126688467,
1.9050913414717106,
4.666501700000001
],
[
4.04130901900327,
2.857637012207566,
6.999752550000002
],
[
1.3471030063344243,
0.9525456707358553,
2.3332508500000015
],
[
0,
0,
0
]
] | [
[
4.04130901900327,
0,
2.333250850000001
],
[
1.3471030063344231,
3.810182682943421,
2.3332508500000007
],
[
0,
0,
4.6665017
]
] | [
3,
3,
12,
47
] | [
1,
1,
1
] | -0.184214 | 0 | 0.002157 | 216 | 216 | [
"Ag",
"Li",
"Mg"
] |
mp-1025402 | mp-1025402 | SrCu | # generated using pymatgen
data_SrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376762
_cell_length_b 4.34376762
_cell_length_c 15.35803200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999425
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu
_chemical_formula_sum 'Sr4 Cu4'
_cell_volume 250.95704543
_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 0.33333300 0.66666700 0.38025100 1
Sr Sr1 1 0.66666700 0.33333300 0.61974900 1
Sr Sr2 1 0.66666700 0.33333300 0.88025100 1
Sr Sr3 1 0.33333300 0.66666700 0.11974900 1
Cu Cu4 1 0.00000000 0.00000000 0.25000000 1
Cu Cu5 1 0.00000000 0.00000000 0.75000000 1
Cu Cu6 1 0.33333300 0.66666700 0.75000000 1
Cu Cu7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_SrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376762
_cell_length_b 4.34376762
_cell_length_c 15.35803200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu
_chemical_formula_sum 'Sr4 Cu4'
_cell_volume 250.95703062
_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 0.33333333 0.66666667 0.38025100 1.0
Sr Sr1 1 0.66666667 0.33333333 0.61974900 1.0
Sr Sr2 1 0.66666667 0.33333333 0.88025100 1.0
Sr Sr3 1 0.33333333 0.66666667 0.11974900 1.0
Cu Cu4 1 0.00000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.75000000 1.0
Cu Cu7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
2.1718839987610687,
1.2539376660250035,
9.518124973968
],
[
5.793969749341383e-16,
2.507875332050008,
5.839907026032001
],
[
5.793969749341383e-16,
2.507875332050008,
1.8391089739679987
],
[
2.1718839987610687,
1.2539376660250035,
13.518923026032
],
... | [
[
4.343767997522136,
0,
1.2304893276160067e-15
],
[
-2.171883998761067,
3.7618129980750115,
2.6597905560364584e-16
],
[
0,
0,
15.358032
]
] | [
38,
38,
38,
38,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.105598 | 0 | 0 | 194 | 194 | [
"Cu",
"Sr"
] |
mp-35899 | mp-35899 | LiMoO2 | # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18054000
_cell_length_b 5.08430600
_cell_length_c 5.26442500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoO2
_chemical_formula_sum 'Li2 Mo2 O4'
_cell_volume 85.13016702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
Mo Mo2 1 0.00000000 0.50000000 0.50000000 1
Mo Mo3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.82866900 0.23059200 1
O O5 1 0.50000000 0.67133100 0.73059200 1
O O6 1 0.00000000 0.17133100 0.76940800 1
O O7 1 0.50000000 0.32866900 0.26940800 1
| # generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18054000
_cell_length_b 5.08430600
_cell_length_c 5.26442500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoO2
_chemical_formula_sum 'Li2 Mo2 O4'
_cell_volume 85.13016702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.82866900 0.23059200 1.0
O O5 1 0.50000000 0.67133100 0.73059200 1.0
O O6 1 0.00000000 0.17133100 0.76940800 1.0
O O7 1 0.50000000 0.32866900 0.26940800 1.0
| [
[
-1.5566197671964207e-16,
2.542153,
1.5566197671964207e-16
],
[
1.59027,
0,
2.6322125
],
[
-1.5566197671964207e-16,
2.542153,
2.6322125
],
[
1.59027,
0,
9.737595326400308e-17
],
[
-2.579845091725781e-16,
4.213206768714,
1.2139342896000003
... | [
[
3.18054,
0,
1.9475190652800616e-16
],
[
-3.1132395343928413e-16,
5.084306,
3.1132395343928413e-16
],
[
0,
0,
5.264425
]
] | [
3,
3,
42,
42,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.936269 | 0 | 0.062493 | 58 | 58 | [
"Li",
"Mo",
"O"
] |
mp-1188838 | mp-1188838 | CsP(HO2)2 | # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94896353
_cell_length_b 6.58935900
_cell_length_c 8.03895871
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.81996615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsP(HO2)2
_chemical_formula_sum 'Cs2 P2 H4 O8'
_cell_volume 249.57700782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94937100 0.75000000 0.73176100 1
Cs Cs1 1 0.05062900 0.25000000 0.26823900 1
P P2 1 0.46844900 0.25000000 0.77018000 1
P P3 1 0.53155100 0.75000000 0.22982000 1
H H4 1 0.82772300 0.25000000 0.65500500 1
H H5 1 0.17227700 0.75000000 0.34499500 1
H H6 1 0.50000000 0.00000000 0.00000000 1
H H7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.61153000 0.25000000 0.61717300 1
O O9 1 0.38847000 0.75000000 0.38282700 1
O O10 1 0.14990600 0.25000000 0.68204500 1
O O11 1 0.85009400 0.75000000 0.31795500 1
O O12 1 0.57956100 0.05551400 0.88015300 1
O O13 1 0.42043900 0.55551400 0.11984700 1
O O14 1 0.42043900 0.94448600 0.11984700 1
O O15 1 0.57956100 0.44448600 0.88015300 1
| # generated using pymatgen
data_CsP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94896353
_cell_length_b 6.58935900
_cell_length_c 8.03895871
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.81996615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsP(HO2)2
_chemical_formula_sum 'Cs2 P2 H4 O8'
_cell_volume 249.57700787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05062900 0.25000000 0.26823900 1.0
Cs Cs1 1 0.94937100 0.75000000 0.73176100 1.0
P P2 1 0.53155100 0.75000000 0.22982000 1.0
P P3 1 0.46844900 0.25000000 0.77018000 1.0
H H4 1 0.17227700 0.75000000 0.34499500 1.0
H H5 1 0.82772300 0.25000000 0.65500500 1.0
H H6 1 0.50000000 0.00000000 0.00000000 1.0
H H7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.38847000 0.75000000 0.38282700 1.0
O O9 1 0.61153000 0.25000000 0.61717300 1.0
O O10 1 0.85009400 0.75000000 0.31795500 1.0
O O11 1 0.14990600 0.25000000 0.68204500 1.0
O O12 1 0.42043900 0.94448600 0.11984700 1.0
O O13 1 0.57956100 0.44448600 0.88015300 1.0
O O14 1 0.57956100 0.05551400 0.88015300 1.0
O O15 1 0.42043900 0.55551400 0.11984700 1.0
| [
[
4.472986297542655,
4.9420192499999995,
4.444758081710459
],
[
0.2385398577145152,
1.64733975,
2.079683771467655
],
[
2.2071097159040662,
1.64733975,
5.4819713122064435
],
[
2.504416439353104,
4.9420192499999995,
1.0424705409716697
],
[
3.89983856... | [
[
4.711526155257171,
0,
-1.514516856821886
],
[
-4.034818703891402e-16,
6.589359,
4.034818703891402e-16
],
[
0,
0,
8.03895871
]
] | [
55,
55,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.184324 | 5.0443 | 0.001188 | 11 | 11 | [
"Cs",
"H",
"O",
"P"
] |
mp-622009 | mp-622009 | TaNi2TeSe | # generated using pymatgen
data_TaNi2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51448100
_cell_length_b 6.49518200
_cell_length_c 16.55313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi2TeSe
_chemical_formula_sum 'Ta4 Ni8 Te4 Se4'
_cell_volume 377.86164232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.90816100 0.72129600 1
Ta Ta1 1 0.75000000 0.09183900 0.27870400 1
Ta Ta2 1 0.25000000 0.40816100 0.77870400 1
Ta Ta3 1 0.75000000 0.59183900 0.22129600 1
Ni Ni4 1 0.75000000 0.60333900 0.68045000 1
Ni Ni5 1 0.25000000 0.39666100 0.31955000 1
Ni Ni6 1 0.25000000 0.89666100 0.18045000 1
Ni Ni7 1 0.25000000 0.78562900 0.32071400 1
Ni Ni8 1 0.75000000 0.71437100 0.82071400 1
Ni Ni9 1 0.75000000 0.10333900 0.81955000 1
Ni Ni10 1 0.75000000 0.21437100 0.67928600 1
Ni Ni11 1 0.25000000 0.28562900 0.17928600 1
Te Te12 1 0.25000000 0.90965100 0.90291100 1
Te Te13 1 0.75000000 0.59034900 0.40291100 1
Te Te14 1 0.75000000 0.09034900 0.09708900 1
Te Te15 1 0.25000000 0.40965100 0.59708900 1
Se Se16 1 0.75000000 0.90895400 0.59988700 1
Se Se17 1 0.25000000 0.59104600 0.09988700 1
Se Se18 1 0.75000000 0.40895400 0.90011300 1
Se Se19 1 0.25000000 0.09104600 0.40011300 1
| # generated using pymatgen
data_TaNi2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51448100
_cell_length_b 6.49518200
_cell_length_c 16.55313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi2TeSe
_chemical_formula_sum 'Ta4 Ni8 Te4 Se4'
_cell_volume 377.86164232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.40816100 0.22129600 1.0
Ta Ta1 1 0.75000000 0.59183900 0.77870400 1.0
Ta Ta2 1 0.25000000 0.90816100 0.27870400 1.0
Ta Ta3 1 0.75000000 0.09183900 0.72129600 1.0
Ni Ni4 1 0.75000000 0.10333900 0.18045000 1.0
Ni Ni5 1 0.25000000 0.89666100 0.81955000 1.0
Ni Ni6 1 0.25000000 0.39666100 0.68045000 1.0
Ni Ni7 1 0.25000000 0.28562900 0.82071400 1.0
Ni Ni8 1 0.75000000 0.21437100 0.32071400 1.0
Ni Ni9 1 0.75000000 0.60333900 0.31955000 1.0
Ni Ni10 1 0.75000000 0.71437100 0.17928600 1.0
Ni Ni11 1 0.25000000 0.78562900 0.67928600 1.0
Te Te12 1 0.25000000 0.40965100 0.40291100 1.0
Te Te13 1 0.75000000 0.09034900 0.90291100 1.0
Te Te14 1 0.75000000 0.59034900 0.59708900 1.0
Te Te15 1 0.25000000 0.90965100 0.09708900 1.0
Se Se16 1 0.75000000 0.40895400 0.09988700 1.0
Se Se17 1 0.25000000 0.09104600 0.59988700 1.0
Se Se18 1 0.75000000 0.90895400 0.40011300 1.0
Se Se19 1 0.25000000 0.59104600 0.90011300 1.0
| [
[
0.8786202499999997,
5.898670980302,
11.939710784256
],
[
2.63586075,
0.596511019698,
4.613425215744
],
[
0.8786202499999999,
2.6510799803019998,
12.889993215744
],
[
2.6358607499999995,
3.844102019698,
3.663142784256
],
[
2.6358607499999995,
... | [
[
3.514481,
0,
2.1519989536570945e-16
],
[
-3.9771519230897517e-16,
6.495182,
3.9771519230897517e-16
],
[
0,
0,
16.553136
]
] | [
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.644663 | 0 | 0 | 62 | 62 | [
"Ni",
"Se",
"Ta",
"Te"
] |
mp-1218290 | mp-1218290 | SrEu4Se5 | # generated using pymatgen
data_SrEu4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59144857
_cell_length_b 7.59144857
_cell_length_c 10.73661795
_cell_angle_alpha 61.87921009
_cell_angle_beta 61.87921009
_cell_angle_gamma 33.54521049
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu4Se5
_chemical_formula_sum 'Sr1 Eu4 Se5'
_cell_volume 297.62023988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.60005400 0.60005400 0.59967800 1
Eu Eu2 1 0.19986900 0.19986900 0.20032200 1
Eu Eu3 1 0.80013100 0.80013100 0.79967800 1
Eu Eu4 1 0.39994600 0.39994600 0.40032200 1
Se Se5 1 0.20094800 0.20094800 0.69852100 1
Se Se6 1 0.79905200 0.79905200 0.30147900 1
Se Se7 1 0.39898700 0.39898700 0.89900000 1
Se Se8 1 0.00000000 0.00000000 0.50000000 1
Se Se9 1 0.60101300 0.60101300 0.10100000 1
| # generated using pymatgen
data_SrEu4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53697999
_cell_length_b 4.38139000
_cell_length_c 10.73661795
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.49018638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu4Se5
_chemical_formula_sum 'Sr2 Eu8 Se10'
_cell_volume 595.24047912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu2 1 0.89994600 0.50000000 0.59967800 1.0
Eu Eu3 1 0.80013100 0.00000000 0.20032200 1.0
Eu Eu4 1 0.19986900 0.00000000 0.79967800 1.0
Eu Eu5 1 0.10005400 0.50000000 0.40032200 1.0
Eu Eu6 1 0.39994600 0.00000000 0.59967800 1.0
Eu Eu7 1 0.30013100 0.50000000 0.20032200 1.0
Eu Eu8 1 0.69986900 0.50000000 0.79967800 1.0
Eu Eu9 1 0.60005400 0.00000000 0.40032200 1.0
Se Se10 1 0.29905200 0.50000000 0.69852100 1.0
Se Se11 1 0.70094800 0.50000000 0.30147900 1.0
Se Se12 1 0.10101300 0.50000000 0.89900000 1.0
Se Se13 1 0.00000000 0.00000000 0.50000000 1.0
Se Se14 1 0.89898700 0.50000000 0.10100000 1.0
Se Se15 1 0.79905200 0.00000000 0.69852100 1.0
Se Se16 1 0.20094800 0.00000000 0.30147900 1.0
Se Se17 1 0.60101300 0.00000000 0.89900000 1.0
Se Se18 1 0.50000000 0.50000000 0.50000000 1.0
Se Se19 1 0.39898700 0.00000000 0.10100000 1.0
| [
[
0,
0,
0
],
[
2.9225605391622667,
1.4235559906731814,
6.857890756232257
],
[
1.5726681902840274,
2.843642217376567,
2.943179932247326
],
[
4.49594798706661,
4.266529851875235,
9.797933988409923
],
[
3.1460556381883715,
5.686616078578623,
5... | [
[
4.270554771484058,
0,
0.9792549476067649
],
[
1.7980614058665803,
7.110172069251804,
1.960234607724204
],
[
0,
0,
9.801624365326282
]
] | [
38,
63,
63,
63,
63,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.261224 | 0 | 0.007436 | 12 | 12 | [
"Eu",
"Se",
"Sr"
] |
mp-867898 | mp-867898 | DyAgHg2 | # generated using pymatgen
data_DyAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02845128
_cell_length_b 5.02845128
_cell_length_c 5.02845128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgHg2
_chemical_formula_sum 'Dy1 Ag1 Hg2'
_cell_volume 89.90580677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 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_DyAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11130400
_cell_length_b 7.11130400
_cell_length_c 7.11130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgHg2
_chemical_formula_sum 'Dy4 Ag4 Hg8'
_cell_volume 359.62322677
_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
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 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
],
[
2.9031777001149175,
2.0528566387408236,
5.0284512800000005
],
[
4.354766550172376,
3.079284958111235,
7.54267692
],
[
1.4515888500574587,
1.0264283193704122,
2.5142256400000003
]
] | [
[
4.354766550172377,
0,
2.5142256400000003
],
[
1.451588850057458,
4.105713277481647,
2.5142256400000003
],
[
0,
0,
5.02845128
]
] | [
66,
47,
80,
80
] | [
1,
1,
1
] | -0.338034 | 0 | 0 | 225 | 225 | [
"Ag",
"Dy",
"Hg"
] |
mp-1105101 | mp-1105101 | Ba9In4 | # generated using pymatgen
data_Ba9In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46707988
_cell_length_b 10.46707988
_cell_length_c 10.46707988
_cell_angle_alpha 94.67277046
_cell_angle_beta 94.67277046
_cell_angle_gamma 146.83203092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba9In4
_chemical_formula_sum 'Ba9 In4'
_cell_volume 601.29491030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.18663200 0.11136700 0.29799800 1
Ba Ba2 1 0.81336800 0.88863300 0.70200200 1
Ba Ba3 1 0.88863300 0.18663200 0.07526500 1
Ba Ba4 1 0.11136700 0.81336800 0.92473500 1
Ba Ba5 1 0.12470600 0.38794400 0.51264900 1
Ba Ba6 1 0.87529400 0.61205600 0.48735100 1
Ba Ba7 1 0.61205600 0.12470600 0.73676200 1
Ba Ba8 1 0.38794400 0.87529400 0.26323800 1
In In9 1 0.40096100 0.26252200 0.66348300 1
In In10 1 0.59903900 0.73747800 0.33651700 1
In In11 1 0.73747800 0.40096100 0.13843800 1
In In12 1 0.26252200 0.59903900 0.86156200 1
| # generated using pymatgen
data_Ba9In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.18693000
_cell_length_b 14.18693000
_cell_length_c 5.97503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba9In4
_chemical_formula_sum 'Ba18 In8'
_cell_volume 1202.58982114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ba Ba1 1 0.11136650 0.18663150 0.00000000 1.0
Ba Ba2 1 0.88863350 0.81336850 0.00000000 1.0
Ba Ba3 1 0.68663150 0.38863350 0.50000000 1.0
Ba Ba4 1 0.31336850 0.61136650 0.50000000 1.0
Ba Ba5 1 0.88794350 0.62470550 0.50000000 1.0
Ba Ba6 1 0.11205650 0.37529450 0.50000000 1.0
Ba Ba7 1 0.12470550 0.61205650 0.00000000 1.0
Ba Ba8 1 0.87529450 0.38794350 0.00000000 1.0
Ba Ba9 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba10 1 0.61136650 0.68663150 0.50000000 1.0
Ba Ba11 1 0.38863350 0.31336850 0.50000000 1.0
Ba Ba12 1 0.18663150 0.88863350 0.00000000 1.0
Ba Ba13 1 0.81336850 0.11136650 0.00000000 1.0
Ba Ba14 1 0.38794350 0.12470550 0.00000000 1.0
Ba Ba15 1 0.61205650 0.87529450 0.00000000 1.0
Ba Ba16 1 0.62470550 0.11205650 0.50000000 1.0
Ba Ba17 1 0.37529450 0.88794350 0.50000000 1.0
In In18 1 0.26252200 0.40096100 0.00000000 1.0
In In19 1 0.73747800 0.59903900 0.00000000 1.0
In In20 1 0.90096100 0.23747800 0.50000000 1.0
In In21 1 0.09903900 0.76252200 0.50000000 1.0
In In22 1 0.76252200 0.90096100 0.50000000 1.0
In In23 1 0.23747800 0.09903900 0.50000000 1.0
In In24 1 0.40096100 0.73747800 0.00000000 1.0
In In25 1 0.59903900 0.26252200 0.00000000 1.0
| [
[
2.8632453601483165,
2.3647457856775093e-16,
0.8526991176047892
],
[
5.510991422330015,
2.989418910617648,
2.4290254562344513
],
[
3.0787446608652367,
7.0422554986657975,
10.59615177739898
],
[
0.8532442542858396,
0.7550339744147186,
7.602004027248636
]... | [
[
5.726490720296633,
0,
1.7053982352095785
],
[
2.8632453628986188,
10.031674409283445,
0.8526991184238536
],
[
0,
0,
10.46707988
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.283699 | 0 | 0 | 87 | 87 | [
"Ba",
"In"
] |
mp-1187716 | mp-1187716 | Y2ZnCu | # generated using pymatgen
data_Y2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97841923
_cell_length_b 4.97841923
_cell_length_c 4.97841923
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnCu
_chemical_formula_sum 'Y2 Zn1 Cu1'
_cell_volume 87.24878740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Y2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04054799
_cell_length_b 7.04054799
_cell_length_c 7.04054799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ZnCu
_chemical_formula_sum 'Y8 Zn4 Cu4'
_cell_volume 348.99514876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.25000000 1.0
Y Y1 1 0.75000000 0.25000000 0.75000000 1.0
Y Y2 1 0.75000000 0.75000000 0.75000000 1.0
Y Y3 1 0.75000000 0.75000000 0.25000000 1.0
Y Y4 1 0.25000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.25000000 0.25000000 1.0
Y Y6 1 0.25000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.4371458412896543,
1.0162155699299598,
2.4892096149999996
],
[
4.311437523868964,
3.0486467097898817,
7.467628845
],
[
0,
0,
0
],
[
2.874291682579309,
2.032431139859921,
4.978419229999999
]
] | [
[
4.311437523868964,
0,
2.4892096150000005
],
[
1.4371458412896547,
4.064862279719843,
2.4892096150000005
],
[
0,
0,
4.978419229999999
]
] | [
39,
39,
30,
29
] | [
1,
1,
1
] | -0.290601 | 0 | 0.022053 | 225 | 225 | [
"Cu",
"Y",
"Zn"
] |
mp-757500 | mp-757500 | Li4VFe(WO6)2 | # generated using pymatgen
data_Li4VFe(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13266400
_cell_length_b 5.37366621
_cell_length_c 7.39987370
_cell_angle_alpha 86.50626314
_cell_angle_beta 89.94114693
_cell_angle_gamma 89.98411313
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VFe(WO6)2
_chemical_formula_sum 'Li4 V1 Fe1 W2 O12'
_cell_volume 203.71813289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99989400 0.54080900 0.25731600 1
Li Li1 1 0.50211000 0.06359700 0.79827800 1
Li Li2 1 0.00414300 0.56074700 0.79152400 1
Li Li3 1 0.49555800 0.98917800 0.23416200 1
V V4 1 0.50132700 0.46841600 0.49162400 1
Fe Fe5 1 0.99993800 0.01004300 0.00255700 1
W W6 1 0.99181900 0.97724700 0.50243200 1
W W7 1 0.50454300 0.50746200 0.99120000 1
O O8 1 0.68929600 0.80642500 0.43887300 1
O O9 1 0.88945800 0.00376400 0.74760900 1
O O10 1 0.68783800 0.19880900 0.05372700 1
O O11 1 0.80075800 0.31419600 0.44047100 1
O O12 1 0.20139300 0.31038200 0.94328200 1
O O13 1 0.61679400 0.49999300 0.74352400 1
O O14 1 0.38700900 0.50130600 0.25901800 1
O O15 1 0.80529300 0.69681700 0.05422400 1
O O16 1 0.19068900 0.68851300 0.55925000 1
O O17 1 0.30274700 0.80588800 0.94688200 1
O O18 1 0.11310200 0.00087500 0.25764500 1
O O19 1 0.31629200 0.19793400 0.55760200 1
| # generated using pymatgen
data_Li4VFe(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13266400
_cell_length_b 5.37366621
_cell_length_c 7.39987370
_cell_angle_alpha 86.50626314
_cell_angle_beta 89.94114693
_cell_angle_gamma 89.98411313
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VFe(WO6)2
_chemical_formula_sum 'Li4 V1 Fe1 W2 O12'
_cell_volume 203.71813297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99989400 0.54080900 0.25731600 1.0
Li Li1 1 0.50211000 0.06359700 0.79827800 1.0
Li Li2 1 0.00414300 0.56074700 0.79152400 1.0
Li Li3 1 0.49555800 0.98917800 0.23416200 1.0
V V4 1 0.50132700 0.46841600 0.49162400 1.0
Fe Fe5 1 0.99993800 0.01004300 0.00255700 1.0
W W6 1 0.99181900 0.97724700 0.50243200 1.0
W W7 1 0.50454300 0.50746200 0.99120000 1.0
O O8 1 0.68929600 0.80642500 0.43887300 1.0
O O9 1 0.88945800 0.00376400 0.74760900 1.0
O O10 1 0.68783800 0.19880900 0.05372700 1.0
O O11 1 0.80075800 0.31419600 0.44047100 1.0
O O12 1 0.20139300 0.31038200 0.94328200 1.0
O O13 1 0.61679400 0.49999300 0.74352400 1.0
O O14 1 0.38700900 0.50130600 0.25901800 1.0
O O15 1 0.80529300 0.69681700 0.05422400 1.0
O O16 1 0.19068900 0.68851300 0.55925000 1.0
O O17 1 0.30274700 0.80588800 0.94688200 1.0
O O18 1 0.11310200 0.00087500 0.25764500 1.0
O O19 1 0.31629200 0.19793400 0.55760200 1.0
| [
[
5.132741124950592,
2.9007258458216714,
2.0864752380031955
],
[
2.5772339290195885,
0.3411138897775755,
5.930629578337354
],
[
0.02191151163670919,
3.0076668765996217,
6.040826261043402
],
[
2.5446725124555547,
5.3056332100948564,
2.0593061893110525
],
... | [
[
5.132661292267357,
0,
0.005272168092067218
],
[
0.0011536323918728637,
5.363678943622742,
0.3274681593164061
],
[
0,
0,
7.3998737
]
] | [
3,
3,
3,
3,
23,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.211355 | 1.1668 | 0.070279 | 1 | 1 | [
"Fe",
"Li",
"O",
"V",
"W"
] |
mp-1188542 | mp-1188542 | Sr(FeSb3)4 | # generated using pymatgen
data_Sr(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98552152
_cell_length_b 7.98552152
_cell_length_c 7.98552152
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(FeSb3)4
_chemical_formula_sum 'Sr1 Fe4 Sb12'
_cell_volume 392.00171102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Sb Sb5 1 0.33621700 0.17338700 0.83717000 1
Sb Sb6 1 0.66378300 0.82661300 0.16283000 1
Sb Sb7 1 0.66378300 0.50095400 0.83717000 1
Sb Sb8 1 0.33621700 0.49904600 0.16283000 1
Sb Sb9 1 0.17338700 0.83717000 0.33621700 1
Sb Sb10 1 0.82661300 0.16283000 0.66378300 1
Sb Sb11 1 0.50095400 0.83717000 0.66378300 1
Sb Sb12 1 0.49904600 0.16283000 0.33621700 1
Sb Sb13 1 0.83717000 0.33621700 0.17338700 1
Sb Sb14 1 0.16283000 0.66378300 0.82661300 1
Sb Sb15 1 0.83717000 0.66378300 0.50095400 1
Sb Sb16 1 0.16283000 0.33621700 0.49904600 1
| # generated using pymatgen
data_Sr(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22088600
_cell_length_b 9.22088600
_cell_length_c 9.22088600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(FeSb3)4
_chemical_formula_sum 'Sr2 Fe8 Sb24'
_cell_volume 784.00342176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb10 1 0.50000000 0.83621700 0.33717000 1.0
Sb Sb11 1 0.00000000 0.66378300 0.16283000 1.0
Sb Sb12 1 0.50000000 0.16378300 0.33717000 1.0
Sb Sb13 1 0.00000000 0.33621700 0.16283000 1.0
Sb Sb14 1 0.83621700 0.33717000 0.50000000 1.0
Sb Sb15 1 0.66378300 0.16283000 0.00000000 1.0
Sb Sb16 1 0.16378300 0.33717000 0.50000000 1.0
Sb Sb17 1 0.33621700 0.16283000 0.00000000 1.0
Sb Sb18 1 0.33717000 0.50000000 0.83621700 1.0
Sb Sb19 1 0.16283000 0.00000000 0.66378300 1.0
Sb Sb20 1 0.33717000 0.50000000 0.16378300 1.0
Sb Sb21 1 0.16283000 0.00000000 0.33621700 1.0
Sb Sb22 1 0.00000000 0.33621700 0.83717000 1.0
Sb Sb23 1 0.50000000 0.16378300 0.66283000 1.0
Sb Sb24 1 0.00000000 0.66378300 0.83717000 1.0
Sb Sb25 1 0.50000000 0.83621700 0.66283000 1.0
Sb Sb26 1 0.33621700 0.83717000 0.00000000 1.0
Sb Sb27 1 0.16378300 0.66283000 0.50000000 1.0
Sb Sb28 1 0.66378300 0.83717000 0.00000000 1.0
Sb Sb29 1 0.83621700 0.66283000 0.50000000 1.0
Sb Sb30 1 0.83717000 0.00000000 0.33621700 1.0
Sb Sb31 1 0.66283000 0.50000000 0.16378300 1.0
Sb Sb32 1 0.83717000 0.00000000 0.66378300 1.0
Sb Sb33 1 0.66283000 0.50000000 0.83621700 1.0
| [
[
0,
0,
0
],
[
1.8822054730661337,
3.26007550891205,
1.3309202530382884
],
[
3.7644109461322675,
6.5201510178241,
-1.3309202539234235
],
[
-1.8822054730661342,
3.260075508912051,
-1.3309202530382889
],
[
3.7644109461322675,
5.410730478432005e-1... | [
[
7.528821892264536,
0,
-2.6618405078468443
],
[
-3.7644109461322683,
6.5201510178241,
-2.661840506076578
],
[
0,
0,
7.98552152
]
] | [
38,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.307391 | 0 | 0 | 204 | 204 | [
"Fe",
"Sb",
"Sr"
] |
mp-1105586 | mp-1105586 | Tb6CoCl10 | # generated using pymatgen
data_Tb6CoCl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11856353
_cell_length_b 8.75814860
_cell_length_c 8.80187249
_cell_angle_alpha 109.94634536
_cell_angle_beta 96.94255686
_cell_angle_gamma 107.02306742
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6CoCl10
_chemical_formula_sum 'Tb6 Co1 Cl10'
_cell_volume 478.13132982
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87172000 0.14864000 0.19460800 1
Tb Tb1 1 0.12828000 0.85136000 0.80539200 1
Tb Tb2 1 0.52132800 0.69521100 0.89649200 1
Tb Tb3 1 0.47867200 0.30478900 0.10350800 1
Tb Tb4 1 0.63254200 0.04977400 0.75444500 1
Tb Tb5 1 0.36745800 0.95022600 0.24555500 1
Co Co6 1 0.50000000 0.00000000 0.00000000 1
Cl Cl7 1 0.74873100 0.08208100 0.45782400 1
Cl Cl8 1 0.25126900 0.91791900 0.54217600 1
Cl Cl9 1 0.94700100 0.82617200 0.07709700 1
Cl Cl10 1 0.05299900 0.17382800 0.92290300 1
Cl Cl11 1 0.29964200 0.26234600 0.35586100 1
Cl Cl12 1 0.70035800 0.73765400 0.64413900 1
Cl Cl13 1 0.59050600 0.37127000 0.83582300 1
Cl Cl14 1 0.40949400 0.62873000 0.16417700 1
Cl Cl15 1 0.86619500 0.46852900 0.28229300 1
Cl Cl16 1 0.13380500 0.53147100 0.71770700 1
| # generated using pymatgen
data_Tb6CoCl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11856353
_cell_length_b 8.75814860
_cell_length_c 8.80187249
_cell_angle_alpha 109.94634536
_cell_angle_beta 96.94255686
_cell_angle_gamma 107.02306742
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6CoCl10
_chemical_formula_sum 'Tb6 Co1 Cl10'
_cell_volume 478.13132996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87172000 0.14864000 0.19460800 1.0
Tb Tb1 1 0.12828000 0.85136000 0.80539200 1.0
Tb Tb2 1 0.52132800 0.69521100 0.89649200 1.0
Tb Tb3 1 0.47867200 0.30478900 0.10350800 1.0
Tb Tb4 1 0.63254200 0.04977400 0.75444500 1.0
Tb Tb5 1 0.36745800 0.95022600 0.24555500 1.0
Co Co6 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl7 1 0.74873100 0.08208100 0.45782400 1.0
Cl Cl8 1 0.25126900 0.91791900 0.54217600 1.0
Cl Cl9 1 0.94700100 0.82617200 0.07709700 1.0
Cl Cl10 1 0.05299900 0.17382800 0.92290300 1.0
Cl Cl11 1 0.29964200 0.26234600 0.35586100 1.0
Cl Cl12 1 0.70035800 0.73765400 0.64413900 1.0
Cl Cl13 1 0.59050600 0.37127000 0.83582300 1.0
Cl Cl14 1 0.40949400 0.62873000 0.16417700 1.0
Cl Cl15 1 0.86619500 0.46852900 0.28229300 1.0
Cl Cl16 1 0.13380500 0.53147100 0.71770700 1.0
| [
[
5.721889545039377,
1.142645492146254,
0.5187429456082026
],
[
-1.6022756381471888,
6.544689627244583,
4.43492401767017
],
[
1.6352794540039015,
5.344319935686824,
5.365111183511918
],
[
2.4843344528882856,
2.343015183704014,
-0.411444220233546
],
[
... | [
[
7.066369051721693,
0,
-0.8604505537890891
],
[
-2.9467551448295053,
7.687335119390838,
-2.9877549729325374
],
[
0,
0,
8.80187249
]
] | [
65,
65,
65,
65,
65,
65,
27,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.212795 | 0 | 0 | 2 | 2 | [
"Cl",
"Co",
"Tb"
] |
mp-1222648 | mp-1222648 | Li2MgCd | # generated using pymatgen
data_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81219964
_cell_length_b 4.81219964
_cell_length_c 4.81219964
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgCd
_chemical_formula_sum 'Li2 Mg1 Cd1'
_cell_volume 78.79813012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80547800
_cell_length_b 6.80547800
_cell_length_c 6.80547800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgCd
_chemical_formula_sum 'Li8 Mg4 Cd4'
_cell_volume 315.19251990
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.25000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.75000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.77832475754822,
1.9645722764008167,
4.812199639999999
],
[
1.3891623787741096,
0.9822861382004086,
2.40609982
],
[
4.16748713632233,
2.9468584146012256,
7.218299460000001
],
[
0,
0,
0
]
] | [
[
4.16748713632233,
0,
2.4060998200000006
],
[
1.3891623787741092,
3.929144552801634,
2.40609982
],
[
0,
0,
4.812199639999999
]
] | [
3,
3,
12,
48
] | [
1,
1,
1
] | -0.182545 | 0 | 0 | 216 | 216 | [
"Cd",
"Li",
"Mg"
] |
mp-1070806 | mp-1070806 | BaTi2Sb2O | # generated using pymatgen
data_BaTi2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11347400
_cell_length_b 4.11347400
_cell_length_c 8.31238200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTi2Sb2O
_chemical_formula_sum 'Ba1 Ti2 Sb2 O1'
_cell_volume 140.65105901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.74523200 1
Sb Sb4 1 0.50000000 0.50000000 0.25476800 1
O O5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_BaTi2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11347400
_cell_length_b 4.11347400
_cell_length_c 8.31238200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTi2Sb2O
_chemical_formula_sum 'Ba1 Ti2 Sb2 O1'
_cell_volume 140.65105901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.74523200 1.0
Sb Sb4 1 0.50000000 0.50000000 0.25476800 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.056737,
0,
4.156191
],
[
-1.2593881918689648e-16,
2.056737,
4.156191
],
[
2.056737,
2.056737,
6.194653062624
],
[
2.056737,
2.056737,
2.117728937376
],
[
0,
0,
4.156191
]
] | [
[
4.113474,
0,
2.5187763837379297e-16
],
[
-2.5187763837379297e-16,
4.113474,
2.5187763837379297e-16
],
[
0,
0,
8.312382
]
] | [
56,
22,
22,
51,
51,
8
] | [
1,
1,
1
] | -1.550735 | 0 | 0 | 123 | 123 | [
"Ba",
"O",
"Sb",
"Ti"
] |
mp-29857 | mp-29857 | Bi3Se4Br | # generated using pymatgen
data_Bi3Se4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77301435
_cell_length_b 10.77301435
_cell_length_c 12.20323122
_cell_angle_alpha 66.50671578
_cell_angle_beta 66.50671578
_cell_angle_gamma 22.07744946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3Se4Br
_chemical_formula_sum 'Bi6 Se8 Br2'
_cell_volume 486.43835216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.08905500 0.08905500 0.03731800 1
Bi Bi1 1 0.91094500 0.91094500 0.96268200 1
Bi Bi2 1 0.67269200 0.67269200 0.26274300 1
Bi Bi3 1 0.32730800 0.32730800 0.73725700 1
Bi Bi4 1 0.15156400 0.15156400 0.58541200 1
Bi Bi5 1 0.84843600 0.84843600 0.41458800 1
Se Se6 1 0.41443100 0.41443100 0.49199700 1
Se Se7 1 0.58556900 0.58556900 0.50800300 1
Se Se8 1 0.68653300 0.68653300 0.98164800 1
Se Se9 1 0.31346700 0.31346700 0.01835200 1
Se Se10 1 0.07702800 0.07702800 0.27299500 1
Se Se11 1 0.92297200 0.92297200 0.72700500 1
Se Se12 1 0.25350300 0.25350300 0.35740400 1
Se Se13 1 0.74649700 0.74649700 0.64259600 1
Br Br14 1 0.45670500 0.45670500 0.16539400 1
Br Br15 1 0.54329500 0.54329500 0.83460600 1
| # generated using pymatgen
data_Bi3Se4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.14738400
_cell_length_b 4.12547000
_cell_length_c 12.20323122
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.96360593
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3Se4Br
_chemical_formula_sum 'Bi12 Se16 Br4'
_cell_volume 972.87670410
_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
Bi Bi0 1 0.41094500 0.50000000 0.03731800 1.0
Bi Bi1 1 0.08905500 0.00000000 0.96268200 1.0
Bi Bi2 1 0.32730800 0.00000000 0.26274300 1.0
Bi Bi3 1 0.17269200 0.50000000 0.73725700 1.0
Bi Bi4 1 0.34843600 0.50000000 0.58541200 1.0
Bi Bi5 1 0.15156400 0.00000000 0.41458800 1.0
Bi Bi6 1 0.91094500 0.00000000 0.03731800 1.0
Bi Bi7 1 0.58905500 0.50000000 0.96268200 1.0
Bi Bi8 1 0.82730800 0.50000000 0.26274300 1.0
Bi Bi9 1 0.67269200 0.00000000 0.73725700 1.0
Bi Bi10 1 0.84843600 0.00000000 0.58541200 1.0
Bi Bi11 1 0.65156400 0.50000000 0.41458800 1.0
Se Se12 1 0.08556900 0.50000000 0.49199700 1.0
Se Se13 1 0.41443100 0.00000000 0.50800300 1.0
Se Se14 1 0.31346700 0.00000000 0.98164800 1.0
Se Se15 1 0.18653300 0.50000000 0.01835200 1.0
Se Se16 1 0.42297200 0.50000000 0.27299500 1.0
Se Se17 1 0.07702800 0.00000000 0.72700500 1.0
Se Se18 1 0.24649700 0.50000000 0.35740400 1.0
Se Se19 1 0.25350300 0.00000000 0.64259600 1.0
Se Se20 1 0.58556900 0.00000000 0.49199700 1.0
Se Se21 1 0.91443100 0.50000000 0.50800300 1.0
Se Se22 1 0.81346700 0.50000000 0.98164800 1.0
Se Se23 1 0.68653300 0.00000000 0.01835200 1.0
Se Se24 1 0.92297200 0.00000000 0.27299500 1.0
Se Se25 1 0.57702800 0.50000000 0.72700500 1.0
Se Se26 1 0.74649700 0.00000000 0.35740400 1.0
Se Se27 1 0.75350300 0.50000000 0.64259600 1.0
Br Br28 1 0.04329500 0.50000000 0.16539400 1.0
Br Br29 1 0.45670500 0.00000000 0.83460600 1.0
Br Br30 1 0.54329500 0.00000000 0.16539400 1.0
Br Br31 1 0.95670500 0.50000000 0.83460600 1.0
| [
[
2.0627349998253686,
7.941329782372726,
-3.0742651145586923
],
[
-8.294009919767991e-16,
1.7209483599245716,
10.98292492326685
],
[
-1.8510241692685925e-15,
6.3250818683980885,
0.3950184214622393
],
[
2.062734999825369,
3.33719627389921,
7.513641387245917... | [
[
4.125469999650741,
0,
2.526121815025356e-16
],
[
-2.0627349998253726,
9.662278142297298,
-4.294571411291843
],
[
0,
0,
12.20323122
]
] | [
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35
] | [
1,
1,
1
] | -0.725623 | 1.0935 | 0.027592 | 12 | 12 | [
"Bi",
"Br",
"Se"
] |
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