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-30294 | mp-30294 | Sr2SnS4 | # generated using pymatgen
data_Sr2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41002829
_cell_length_b 6.41002829
_cell_length_c 10.11599900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.33263040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SnS4
_chemical_formula_sum 'Sr4 Sn2 S8'
_cell_volume 389.75214129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79101400 0.79101400 0.50000000 1
Sr Sr1 1 0.79101400 0.79101400 0.00000000 1
Sr Sr2 1 0.14394200 0.52175300 0.75000000 1
Sr Sr3 1 0.52175300 0.14394200 0.25000000 1
Sn Sn4 1 0.54364400 0.09703900 0.75000000 1
Sn Sn5 1 0.09703900 0.54364400 0.25000000 1
S S6 1 0.35492600 0.89761900 0.55653400 1
S S7 1 0.89761900 0.35492600 0.44346600 1
S S8 1 0.35492600 0.89761900 0.94346600 1
S S9 1 0.89761900 0.35492600 0.05653400 1
S S10 1 0.61799800 0.49355900 0.75000000 1
S S11 1 0.49355900 0.61799800 0.25000000 1
S S12 1 0.04812400 0.90556300 0.25000000 1
S S13 1 0.90556300 0.04812400 0.75000000 1
| # generated using pymatgen
data_Sr2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32276800
_cell_length_b 10.52287601
_cell_length_c 10.11599900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SnS4
_chemical_formula_sum 'Sr8 Sn4 S16'
_cell_volume 779.50428364
_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 0.79101400 0.00000000 0.50000000 1.0
Sr Sr1 1 0.79101400 0.00000000 0.00000000 1.0
Sr Sr2 1 0.33284750 0.81109450 0.75000000 1.0
Sr Sr3 1 0.33284750 0.18890550 0.25000000 1.0
Sr Sr4 1 0.29101400 0.50000000 0.50000000 1.0
Sr Sr5 1 0.29101400 0.50000000 0.00000000 1.0
Sr Sr6 1 0.83284750 0.31109450 0.75000000 1.0
Sr Sr7 1 0.83284750 0.68890550 0.25000000 1.0
Sn Sn8 1 0.32034150 0.22330250 0.75000000 1.0
Sn Sn9 1 0.32034150 0.77669750 0.25000000 1.0
Sn Sn10 1 0.82034150 0.72330250 0.75000000 1.0
Sn Sn11 1 0.82034150 0.27669750 0.25000000 1.0
S S12 1 0.62627250 0.72865350 0.55653400 1.0
S S13 1 0.62627250 0.27134650 0.44346600 1.0
S S14 1 0.62627250 0.72865350 0.94346600 1.0
S S15 1 0.62627250 0.27134650 0.05653400 1.0
S S16 1 0.55577850 0.06221950 0.75000000 1.0
S S17 1 0.55577850 0.93778050 0.25000000 1.0
S S18 1 0.47684350 0.57128050 0.25000000 1.0
S S19 1 0.47684350 0.42871950 0.75000000 1.0
S S20 1 0.12627250 0.22865350 0.55653400 1.0
S S21 1 0.12627250 0.77134650 0.44346600 1.0
S S22 1 0.12627250 0.22865350 0.94346600 1.0
S S23 1 0.12627250 0.77134650 0.05653400 1.0
S S24 1 0.05577850 0.56221950 0.75000000 1.0
S S25 1 0.05577850 0.43778050 0.25000000 1.0
S S26 1 0.97684350 0.07128050 0.25000000 1.0
S S27 1 0.97684350 0.92871950 0.75000000 1.0
| [
[
3.308603911227011,
4.7544901997555025,
5.057999500000001
],
[
3.308603911227011,
4.7544901997555025,
6.209476216872641e-16
],
[
3.0238507977516296,
0.8651816887352265,
2.528999749999999
],
[
-0.23942336576652548,
3.1360627311185802,
7.586999250000001
]... | [
[
6.41002829,
0,
3.9250103138962407e-16
],
[
-2.227290802133779,
6.010627118806371,
3.9250103138962407e-16
],
[
0,
0,
10.115999
]
] | [
38,
38,
38,
38,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.680194 | 2.8168 | 0 | 40 | 40 | [
"S",
"Sn",
"Sr"
] |
mp-1113638 | mp-1113638 | Rb2ScAuCl6 | # generated using pymatgen
data_Rb2ScAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43235412
_cell_length_b 7.43235412
_cell_length_c 7.43235412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScAuCl6
_chemical_formula_sum 'Rb2 Sc1 Au1 Cl6'
_cell_volume 290.31146265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.76153400 0.23846600 0.23846600 1
Cl Cl5 1 0.23846600 0.23846600 0.76153400 1
Cl Cl6 1 0.23846600 0.76153400 0.76153400 1
Cl Cl7 1 0.23846600 0.76153400 0.23846600 1
Cl Cl8 1 0.76153400 0.23846600 0.76153400 1
Cl Cl9 1 0.76153400 0.76153400 0.23846600 1
| # generated using pymatgen
data_Rb2ScAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51093600
_cell_length_b 10.51093600
_cell_length_c 10.51093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScAuCl6
_chemical_formula_sum 'Rb8 Sc4 Au4 Cl24'
_cell_volume 1161.24584955
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
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
Cl Cl16 1 0.00000000 0.23846600 0.00000000 1.0
Cl Cl17 1 0.73846600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76153400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73846600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26153400 1.0
Cl Cl21 1 0.76153400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73846600 0.50000000 1.0
Cl Cl23 1 0.73846600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26153400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23846600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76153400 1.0
Cl Cl27 1 0.76153400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23846600 0.50000000 1.0
Cl Cl29 1 0.23846600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76153400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23846600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76153400 1.0
Cl Cl33 1 0.26153400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73846600 0.00000000 1.0
Cl Cl35 1 0.23846600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26153400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73846600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26153400 1.0
Cl Cl39 1 0.26153400 0.50000000 0.00000000 1.0
| [
[
2.1455358259473107,
1.5171229318060264,
3.7161770599999975
],
[
6.436607477841938,
4.551368795418074,
11.148531179999999
],
[
0,
0,
0
],
[
4.291071651894625,
3.03424586361205,
7.432354119999999
],
[
3.168810518488018,
4.621362778999877,
5... | [
[
6.436607477841937,
0,
3.7161770599999993
],
[
2.145535825947314,
6.068491727224098,
3.716177059999999
],
[
0,
0,
7.43235412
]
] | [
37,
37,
21,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.984315 | 2.0871 | 0.071545 | 225 | 225 | [
"Au",
"Cl",
"Rb",
"Sc"
] |
mp-1188107 | mp-1188107 | Tm2SnAu2 | # generated using pymatgen
data_Tm2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84886300
_cell_length_b 7.84886300
_cell_length_c 7.47543200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2SnAu2
_chemical_formula_sum 'Tm8 Sn4 Au8'
_cell_volume 460.52137489
_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 0.67799100 0.32200900 0.50000000 1
Tm Tm1 1 0.32200900 0.67799100 0.50000000 1
Tm Tm2 1 0.17799100 0.17799100 0.00000000 1
Tm Tm3 1 0.82200900 0.82200900 0.00000000 1
Tm Tm4 1 0.83864000 0.83864000 0.50000000 1
Tm Tm5 1 0.16136000 0.16136000 0.50000000 1
Tm Tm6 1 0.33864000 0.66136000 0.00000000 1
Tm Tm7 1 0.66136000 0.33864000 0.00000000 1
Sn Sn8 1 0.50000000 0.00000000 0.25000000 1
Sn Sn9 1 0.00000000 0.50000000 0.75000000 1
Sn Sn10 1 0.50000000 0.00000000 0.75000000 1
Sn Sn11 1 0.00000000 0.50000000 0.25000000 1
Au Au12 1 0.87189500 0.12810500 0.23257200 1
Au Au13 1 0.12810500 0.87189500 0.23257200 1
Au Au14 1 0.37189500 0.37189500 0.73257200 1
Au Au15 1 0.62810500 0.62810500 0.73257200 1
Au Au16 1 0.12810500 0.87189500 0.76742800 1
Au Au17 1 0.87189500 0.12810500 0.76742800 1
Au Au18 1 0.62810500 0.62810500 0.26742800 1
Au Au19 1 0.37189500 0.37189500 0.26742800 1
| # generated using pymatgen
data_Tm2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84886300
_cell_length_b 7.84886300
_cell_length_c 7.47543200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2SnAu2
_chemical_formula_sum 'Tm8 Sn4 Au8'
_cell_volume 460.52137489
_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 0.32200900 0.67799100 0.50000000 1.0
Tm Tm1 1 0.67799100 0.32200900 0.50000000 1.0
Tm Tm2 1 0.17799100 0.17799100 0.00000000 1.0
Tm Tm3 1 0.82200900 0.82200900 0.00000000 1.0
Tm Tm4 1 0.83864000 0.83864000 0.50000000 1.0
Tm Tm5 1 0.16136000 0.16136000 0.50000000 1.0
Tm Tm6 1 0.66136000 0.33864000 0.00000000 1.0
Tm Tm7 1 0.33864000 0.66136000 0.00000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn9 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn10 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn11 1 0.50000000 0.00000000 0.25000000 1.0
Au Au12 1 0.12810500 0.87189500 0.23257200 1.0
Au Au13 1 0.87189500 0.12810500 0.23257200 1.0
Au Au14 1 0.37189500 0.37189500 0.73257200 1.0
Au Au15 1 0.62810500 0.62810500 0.73257200 1.0
Au Au16 1 0.87189500 0.12810500 0.76742800 1.0
Au Au17 1 0.12810500 0.87189500 0.76742800 1.0
Au Au18 1 0.62810500 0.62810500 0.26742800 1.0
Au Au19 1 0.37189500 0.37189500 0.26742800 1.0
| [
[
3.7377159999999994,
5.321458474233,
2.5274045257670004
],
[
3.737716,
2.527404525767,
5.321458474233
],
[
-8.554323061584773e-17,
1.397026974233,
1.3970269742330002
],
[
-3.9506101687895665e-16,
6.451836025766999,
6.451836025767
],
[
3.7377159999... | [
[
7.475432,
0,
4.577381935521848e-16
],
[
-4.806042474948045e-16,
7.848863,
4.806042474948045e-16
],
[
0,
0,
7.848863
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.834884 | 0 | 0.028166 | 136 | 136 | [
"Au",
"Sn",
"Tm"
] |
mp-1020026 | mp-1020026 | LiBeBO3 | # generated using pymatgen
data_LiBeBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63760200
_cell_length_b 4.70672151
_cell_length_c 6.00684568
_cell_angle_alpha 68.02752930
_cell_angle_beta 72.60413714
_cell_angle_gamma 61.15161009
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeBO3
_chemical_formula_sum 'Li2 Be2 B2 O6'
_cell_volume 105.36493732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74357800 0.13277000 0.66196000 1
Li Li1 1 0.25642200 0.86723000 0.33804000 1
Be Be2 1 0.35591900 0.72600100 0.84587800 1
Be Be3 1 0.64408100 0.27399900 0.15412200 1
B B4 1 0.07053400 0.40058700 0.77221800 1
B B5 1 0.92946600 0.59941300 0.22778200 1
O O6 1 0.32777600 0.09771200 0.76134400 1
O O7 1 0.67222400 0.90228800 0.23865600 1
O O8 1 0.12655700 0.68714900 0.70879500 1
O O9 1 0.87344300 0.31285100 0.29120500 1
O O10 1 0.74305500 0.42184900 0.84551200 1
O O11 1 0.25694500 0.57815100 0.15448800 1
| # generated using pymatgen
data_LiBeBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63760200
_cell_length_b 4.70672151
_cell_length_c 6.00684568
_cell_angle_alpha 68.02752930
_cell_angle_beta 72.60413714
_cell_angle_gamma 61.15161009
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeBO3
_chemical_formula_sum 'Li2 Be2 B2 O6'
_cell_volume 105.36493723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74357800 0.13277000 0.66196000 1.0
Li Li1 1 0.25642200 0.86723000 0.33804000 1.0
Be Be2 1 0.35591900 0.72600100 0.84587800 1.0
Be Be3 1 0.64408100 0.27399900 0.15412200 1.0
B B4 1 0.07053400 0.40058700 0.77221800 1.0
B B5 1 0.92946600 0.59941300 0.22778200 1.0
O O6 1 0.32777600 0.09771200 0.76134400 1.0
O O7 1 0.67222400 0.90228800 0.23865600 1.0
O O8 1 0.12655700 0.68714900 0.70879500 1.0
O O9 1 0.87344300 0.31285100 0.29120500 1.0
O O10 1 0.74305500 0.42184900 0.84551200 1.0
O O11 1 0.25694500 0.57815100 0.15448800 1.0
| [
[
3.5334068371936485,
0.5262456580495619,
5.241089371952651
],
[
2.720144296653683,
3.4373429391453003,
3.9133408461388006
],
[
2.9022913030571678,
2.8775692851520676,
6.853084765214911
],
[
3.3512598307901644,
1.0860193120427952,
2.30134545287654
],
[... | [
[
4.425486983066264,
0,
1.3865126299875716
],
[
1.8280641507810678,
3.9635885971948626,
1.7610719081038797
],
[
0,
0,
6.00684568
]
] | [
3,
3,
4,
4,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858327 | 6.0872 | 0.001286 | 2 | 2 | [
"B",
"Be",
"Li",
"O"
] |
mp-568012 | mp-568012 | Tb2Zn17 | # generated using pymatgen
data_Tb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80270733
_cell_length_b 6.80270733
_cell_length_c 6.80270813
_cell_angle_alpha 82.55451050
_cell_angle_beta 82.55451050
_cell_angle_gamma 82.55450911
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Zn17
_chemical_formula_sum 'Tb2 Zn17'
_cell_volume 307.47816984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33485700 0.33485700 0.33485700 1
Tb Tb1 1 0.66514300 0.66514300 0.66514300 1
Zn Zn2 1 0.83840500 0.35168200 0.35168200 1
Zn Zn3 1 0.00000000 0.29683400 0.70316600 1
Zn Zn4 1 0.29683400 0.70316600 0.00000000 1
Zn Zn5 1 0.29683400 0.00000000 0.70316600 1
Zn Zn6 1 0.00000000 0.70316600 0.29683400 1
Zn Zn7 1 0.64831800 0.64831800 0.16159500 1
Zn Zn8 1 0.89990400 0.89990400 0.89990400 1
Zn Zn9 1 0.70316600 0.00000000 0.29683400 1
Zn Zn10 1 0.00000000 0.00000000 0.50000000 1
Zn Zn11 1 0.64831800 0.16159500 0.64831800 1
Zn Zn12 1 0.16159500 0.64831800 0.64831800 1
Zn Zn13 1 0.10009600 0.10009600 0.10009600 1
Zn Zn14 1 0.35168200 0.83840500 0.35168200 1
Zn Zn15 1 0.35168200 0.35168200 0.83840500 1
Zn Zn16 1 0.70316600 0.29683400 0.00000000 1
Zn Zn17 1 0.50000000 0.00000000 0.00000000 1
Zn Zn18 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Tb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97553832
_cell_length_b 8.97553832
_cell_length_c 13.22159618
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Zn17
_chemical_formula_sum 'Tb6 Zn51'
_cell_volume 922.43448636
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.00152367 1.0
Tb Tb1 1 0.33333333 0.66666667 0.33180967 1.0
Tb Tb2 1 0.00000000 0.00000000 0.33485700 1.0
Tb Tb3 1 0.00000000 0.00000000 0.66514300 1.0
Tb Tb4 1 0.66666667 0.33333333 0.66819033 1.0
Tb Tb5 1 0.66666667 0.33333333 0.99847633 1.0
Zn Zn6 1 0.65781533 0.82890767 0.18058967 1.0
Zn Zn7 1 0.00000000 0.29683400 0.00000000 1.0
Zn Zn8 1 0.96350067 0.33333333 0.33333333 1.0
Zn Zn9 1 0.29683400 0.29683400 0.00000000 1.0
Zn Zn10 1 0.00000000 0.70316600 0.00000000 1.0
Zn Zn11 1 0.49557433 0.99114867 0.15274367 1.0
Zn Zn12 1 0.33333333 0.66666667 0.56657067 1.0
Zn Zn13 1 0.70316600 0.70316600 0.00000000 1.0
Zn Zn14 1 0.16666667 0.33333333 0.83333333 1.0
Zn Zn15 1 0.49557433 0.50442567 0.15274367 1.0
Zn Zn16 1 0.00885133 0.50442567 0.15274367 1.0
Zn Zn17 1 0.33333333 0.66666667 0.76676267 1.0
Zn Zn18 1 0.17109233 0.82890767 0.18058967 1.0
Zn Zn19 1 0.17109233 0.34218467 0.18058967 1.0
Zn Zn20 1 0.36983267 0.33333333 0.33333333 1.0
Zn Zn21 1 0.33333333 0.16666667 0.16666667 1.0
Zn Zn22 1 0.83333333 0.16666667 0.16666667 1.0
Zn Zn23 1 0.32448200 0.16224100 0.51392300 1.0
Zn Zn24 1 0.66666667 0.63016733 0.33333333 1.0
Zn Zn25 1 0.63016733 0.66666667 0.66666667 1.0
Zn Zn26 1 0.96350067 0.63016733 0.33333333 1.0
Zn Zn27 1 0.66666667 0.03649933 0.33333333 1.0
Zn Zn28 1 0.16224100 0.32448200 0.48607700 1.0
Zn Zn29 1 0.00000000 0.00000000 0.89990400 1.0
Zn Zn30 1 0.36983267 0.03649933 0.33333333 1.0
Zn Zn31 1 0.83333333 0.66666667 0.16666667 1.0
Zn Zn32 1 0.16224100 0.83775900 0.48607700 1.0
Zn Zn33 1 0.67551800 0.83775900 0.48607700 1.0
Zn Zn34 1 0.00000000 0.00000000 0.10009600 1.0
Zn Zn35 1 0.83775900 0.16224100 0.51392300 1.0
Zn Zn36 1 0.83775900 0.67551800 0.51392300 1.0
Zn Zn37 1 0.03649933 0.66666667 0.66666667 1.0
Zn Zn38 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn39 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn40 1 0.99114867 0.49557433 0.84725633 1.0
Zn Zn41 1 0.33333333 0.96350067 0.66666667 1.0
Zn Zn42 1 0.29683400 0.00000000 0.00000000 1.0
Zn Zn43 1 0.63016733 0.96350067 0.66666667 1.0
Zn Zn44 1 0.33333333 0.36983267 0.66666667 1.0
Zn Zn45 1 0.82890767 0.65781533 0.81941033 1.0
Zn Zn46 1 0.66666667 0.33333333 0.23323733 1.0
Zn Zn47 1 0.03649933 0.36983267 0.66666667 1.0
Zn Zn48 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn49 1 0.82890767 0.17109233 0.81941033 1.0
Zn Zn50 1 0.34218467 0.17109233 0.81941033 1.0
Zn Zn51 1 0.66666667 0.33333333 0.43342933 1.0
Zn Zn52 1 0.50442567 0.49557433 0.84725633 1.0
Zn Zn53 1 0.50442567 0.00885133 0.84725633 1.0
Zn Zn54 1 0.70316600 0.00000000 0.00000000 1.0
Zn Zn55 1 0.66666667 0.83333333 0.83333333 1.0
Zn Zn56 1 0.16666667 0.83333333 0.83333333 1.0
| [
[
5.001317081891418,
4.457002978615082,
5.697440012783465
],
[
2.5178435826445056,
2.2438162115667013,
2.8682969983306337
],
[
4.498176213334476,
1.082818877037425,
5.1242681345202215
],
[
5.516911163502692,
6.700819190181784,
3.5206404887262073
],
[
... | [
[
6.745350940368122,
0,
0.8815144405570495
],
[
0.7738097241678016,
6.700819190181784,
0.8815144405570495
],
[
0,
0,
6.80270813
]
] | [
65,
65,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.250155 | 0 | 0 | 166 | 166 | [
"Tb",
"Zn"
] |
mp-1187930 | mp-1187930 | Yb2ZnHg | # generated using pymatgen
data_Yb2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20031924
_cell_length_b 5.20031924
_cell_length_c 5.20031924
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ZnHg
_chemical_formula_sum 'Yb2 Zn1 Hg1'
_cell_volume 99.44318327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Yb2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35436200
_cell_length_b 7.35436200
_cell_length_c 7.35436200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ZnHg
_chemical_formula_sum 'Yb8 Zn4 Hg4'
_cell_volume 397.77273272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 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
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
| [
[
4.503608569628985,
3.1845321593945024,
7.800478859999998
],
[
1.5012028565429947,
1.0615107197981672,
2.600159619999999
],
[
0,
0,
0
],
[
3.0024057130859894,
2.1230214395963345,
5.200319239999998
]
] | [
[
4.503608569628986,
0,
2.6001596199999994
],
[
1.501202856542994,
4.246042879192671,
2.600159619999999
],
[
0,
0,
5.200319239999999
]
] | [
70,
70,
30,
80
] | [
1,
1,
1
] | -0.478494 | 0 | 0.003656 | 225 | 225 | [
"Hg",
"Yb",
"Zn"
] |
mp-1021323 | mp-1021323 | LiC12 | # generated using pymatgen
data_LiC12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29791562
_cell_length_b 4.29791562
_cell_length_c 7.76502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC12
_chemical_formula_sum 'Li1 C12'
_cell_volume 124.21942337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 0.66663800 0.66663800 0.75623100 1
C C2 1 0.33336200 0.00000000 0.75623100 1
C C3 1 0.00000000 0.33336200 0.75623100 1
C C4 1 0.33336200 0.33336200 0.75623100 1
C C5 1 0.66663800 0.00000000 0.75623100 1
C C6 1 0.00000000 0.66663800 0.75623100 1
C C7 1 0.33336200 0.33336200 0.24376900 1
C C8 1 0.66663800 0.00000000 0.24376900 1
C C9 1 0.00000000 0.66663800 0.24376900 1
C C10 1 0.66663800 0.66663800 0.24376900 1
C C11 1 0.33336200 0.00000000 0.24376900 1
C C12 1 0.00000000 0.33336200 0.24376900 1
| # generated using pymatgen
data_LiC12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29791562
_cell_length_b 4.29791562
_cell_length_c 7.76502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC12
_chemical_formula_sum 'Li1 C12'
_cell_volume 124.21941607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 0.66666667 0.66666667 0.75623100 1.0
C C2 1 0.33333333 0.00000000 0.75623100 1.0
C C3 1 0.00000000 0.33333333 0.75623100 1.0
C C4 1 0.33333333 0.33333333 0.75623100 1.0
C C5 1 0.66666667 0.00000000 0.75623100 1.0
C C6 1 0.00000000 0.66666667 0.75623100 1.0
C C7 1 0.33333333 0.33333333 0.24376900 1.0
C C8 1 0.66666667 0.00000000 0.24376900 1.0
C C9 1 0.00000000 0.66666667 0.24376900 1.0
C C10 1 0.66666667 0.66666667 0.24376900 1.0
C C11 1 0.33333333 0.00000000 0.24376900 1.0
C C12 1 0.00000000 0.33333333 0.24376900 1.0
| [
[
0,
0,
0
],
[
-0.71631933344717,
3.7221040003482204,
1.8928733543010017
],
[
1.4326386668943356,
2.4814026668988136,
1.8928733543010012
],
[
-0.7163193334471688,
1.240701333449407,
1.8928733543010003
],
[
0.7163193334471667,
3.7221040003482204... | [
[
4.29791600068301,
0,
1.2175005140346617e-15
],
[
-2.1489580003415063,
3.7221040003482204,
2.6317143035192065e-16
],
[
0,
0,
7.765029
]
] | [
3,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.006298 | 0 | 0 | 191 | 191 | [
"Li",
"C"
] |
mp-1218977 | mp-1218977 | Sn2(PdPt)3 | # generated using pymatgen
data_Sn2(PdPt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04012300
_cell_length_b 4.06545000
_cell_length_c 8.08569600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2(PdPt)3
_chemical_formula_sum 'Sn2 Pd3 Pt3'
_cell_volume 132.80689418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.25139400 1
Sn Sn1 1 0.00000000 0.00000000 0.74860600 1
Pd Pd2 1 0.50000000 0.50000000 0.25000400 1
Pd Pd3 1 0.50000000 0.50000000 0.74999600 1
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.00000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sn2(PdPt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04012300
_cell_length_b 4.06545000
_cell_length_c 8.08569600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2(PdPt)3
_chemical_formula_sum 'Sn2 Pd3 Pt3'
_cell_volume 132.80689418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.25139400 1.0
Sn Sn1 1 0.00000000 0.00000000 0.74860600 1.0
Pd Pd2 1 0.50000000 0.50000000 0.25000400 1.0
Pd Pd3 1 0.50000000 0.50000000 0.74999600 1.0
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
2.032695460224
],
[
0,
0,
6.053000539776
],
[
2.0200615,
2.032725,
2.0214563427840004
],
[
2.0200615,
2.032725,
6.0642396572160004
],
[
-1.2446850823984018e-16,
2.032725,
4.042848
],
[
-1.2446850823984018e-16,
2.032725,
... | [
[
4.040123,
0,
2.473861850055801e-16
],
[
-2.4893701647968036e-16,
4.06545,
2.4893701647968036e-16
],
[
0,
0,
8.085696
]
] | [
50,
50,
46,
46,
46,
78,
78,
78
] | [
1,
1,
1
] | -0.461237 | 0 | 0 | 47 | 47 | [
"Pd",
"Pt",
"Sn"
] |
mp-1205353 | mp-1205353 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00904210
_cell_length_b 6.00904210
_cell_length_c 6.00904210
_cell_angle_alpha 120.05422893
_cell_angle_beta 119.64688248
_cell_angle_gamma 90.25940097
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K2 Mn2 F6'
_cell_volume 153.76907443
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75314300 0.75000000 0.00314300 1
K K1 1 0.24685700 0.25000000 0.99685700 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.70130900 0.25000000 0.45130900 1
F F5 1 0.29869100 0.75000000 0.54869100 1
F F6 1 0.77517000 0.77517000 0.50000000 1
F F7 1 0.22483000 0.72483000 0.00000000 1
F F8 1 0.22483000 0.22483000 0.50000000 1
F F9 1 0.77517000 0.27517000 0.00000000 1
| # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00411600
_cell_length_b 6.04108600
_cell_length_c 8.47880999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 307.53814829
_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 0.99685700 0.75000000 1.0
K K1 1 0.00000000 0.00314300 0.25000000 1.0
K K2 1 0.50000000 0.49685700 0.25000000 1.0
K K3 1 0.50000000 0.50314300 0.75000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.50000000 0.04869100 0.75000000 1.0
F F9 1 0.50000000 0.95130900 0.25000000 1.0
F F10 1 0.25000000 0.75000000 0.52517000 1.0
F F11 1 0.25000000 0.25000000 0.47483000 1.0
F F12 1 0.75000000 0.25000000 0.47483000 1.0
F F13 1 0.75000000 0.75000000 0.52517000 1.0
F F14 1 0.00000000 0.54869100 0.25000000 1.0
F F15 1 0.00000000 0.45130900 0.75000000 1.0
F F16 1 0.75000000 0.25000000 0.02517000 1.0
F F17 1 0.75000000 0.75000000 0.97483000 1.0
F F18 1 0.25000000 0.75000000 0.97483000 1.0
F F19 1 0.25000000 0.25000000 0.02517000 1.0
| [
[
4.34418097438237,
1.2454645629954313,
4.485511985276407
],
[
2.6082514750962047,
3.6745393991739004,
7.495518794434315
],
[
2.6005685406706713,
9.773732471203472e-17,
7.508840582545433
],
[
6.076784765409959,
2.460001981084666,
7.490313872365339
],
[... | [
[
5.201137081341343,
0,
2.999596965019953
],
[
1.751295368137233,
4.920003962169332,
2.972391714655314
],
[
0,
0,
6.009042100035456
]
] | [
19,
19,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.021075 | 2.4091 | 0.000273 | 74 | 74 | [
"F",
"K",
"Mn"
] |
mp-976106 | mp-976106 | Hf3Tl | # generated using pymatgen
data_Hf3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63599881
_cell_length_b 5.63599881
_cell_length_c 5.63599881
_cell_angle_alpha 134.70156016
_cell_angle_beta 134.70156016
_cell_angle_gamma 65.99426292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Tl
_chemical_formula_sum 'Hf3 Tl1'
_cell_volume 89.06329511
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Hf Hf1 1 0.25000000 0.75000000 0.50000000 1
Hf Hf2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34071400
_cell_length_b 4.34071400
_cell_length_c 9.45379999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Tl
_chemical_formula_sum 'Hf6 Tl2'
_cell_volume 178.12658990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.75000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf3 1 0.00000000 0.50000000 0.25000000 1.0
Hf Hf4 1 0.50000000 0.00000000 0.25000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.8300958262652567,
0.9861922527356416,
1.1464413866497565
],
[
0.4783734006300298,
2.9585767582069247,
1.1464413864800675
],
[
1.6542346134476436,
1.972384505471283,
-1.671558018435088
],
[
0,
0,
0
]
] | [
[
4.005957039082871,
0,
-1.6715580182653993
],
[
-0.6974878121875838,
3.9447690109425664,
-1.671558018604777
],
[
0,
0,
5.63599881
]
] | [
72,
72,
72,
81
] | [
1,
1,
1
] | 0.012986 | 0 | 0.012986 | 139 | 139 | [
"Hf",
"Tl"
] |
mp-15820 | mp-15820 | LiHoGe | # generated using pymatgen
data_LiHoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04067936
_cell_length_b 7.04067936
_cell_length_c 4.24362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999398
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoGe
_chemical_formula_sum 'Li3 Ho3 Ge3'
_cell_volume 182.17836089
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23337500 0.00000000 0.50000000 1
Li Li1 1 0.76662500 0.76662500 0.50000000 1
Li Li2 1 0.00000000 0.23337500 0.50000000 1
Ho Ho3 1 0.00000000 0.57636000 0.00000000 1
Ho Ho4 1 0.57636000 0.00000000 0.00000000 1
Ho Ho5 1 0.42364000 0.42364000 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiHoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04067936
_cell_length_b 7.04067936
_cell_length_c 4.24362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoGe
_chemical_formula_sum 'Li3 Ho3 Ge3'
_cell_volume 182.17834987
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23337500 0.00000000 0.50000000 1.0
Li Li1 1 0.76662500 0.76662500 0.50000000 1.0
Li Li2 1 0.00000000 0.23337500 0.50000000 1.0
Ho Ho3 1 0.00000000 0.57636000 0.00000000 1.0
Ho Ho4 1 0.57636000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.42364000 0.42364000 0.00000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.1218125000000017,
4.674425067264832,
2.698779916043685
],
[
2.1218125000000003,
1.4229824882738369,
-0.8215594223310875
],
[
2.121812500000002,
6.097407555538669,
-1.8772217750074025
],
[
2.3344343711736033e-15,
6.097407555538669,
0.537625635282198
]... | [
[
4.243625,
0,
2.5984708865158433e-16
],
[
2.3344343711736033e-15,
6.097407555538669,
-3.520340320647403
],
[
0,
0,
7.04067936
]
] | [
3,
3,
3,
67,
67,
67,
32,
32,
32
] | [
1,
1,
1
] | -0.713066 | 0 | 0 | 189 | 189 | [
"Li",
"Ho",
"Ge"
] |
mp-756285 | mp-756285 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28089552
_cell_length_b 5.28089552
_cell_length_c 9.54943238
_cell_angle_alpha 73.39926229
_cell_angle_beta 73.39926229
_cell_angle_gamma 59.83643160
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 217.38434347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.03316900 0.73947700 0.86766600 1
V V1 1 0.74107500 0.50326000 0.62840800 1
V V2 1 0.49674000 0.25892500 0.37159200 1
V V3 1 0.26052300 0.96683100 0.13233400 1
O O4 1 0.35883700 0.70133300 0.75757600 1
O O5 1 0.29866700 0.64116300 0.24242400 1
F F6 1 0.12340300 0.28162500 0.49905900 1
F F7 1 0.03177700 0.96822300 0.00000000 1
F F8 1 0.47024700 0.03924900 0.24413700 1
F F9 1 0.78145000 0.11885900 0.75187900 1
F F10 1 0.71837500 0.87659700 0.50094100 1
F F11 1 0.20639200 0.36554900 0.00566000 1
F F12 1 0.52785000 0.47215000 0.50000000 1
F F13 1 0.63445100 0.79360800 0.99434000 1
F F14 1 0.96075100 0.52975300 0.75586300 1
F F15 1 0.88114100 0.21855000 0.24812100 1
| # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15430800
_cell_length_b 5.26783400
_cell_length_c 9.54943238
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.24616451
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V8 O4 F20'
_cell_volume 434.76868669
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.61367700 0.35315400 0.86766600 1.0
V V1 1 0.37783250 0.88109250 0.62840800 1.0
V V2 1 0.62216750 0.88109250 0.37159200 1.0
V V3 1 0.38632300 0.35315400 0.13233400 1.0
V V4 1 0.11367700 0.85315400 0.86766600 1.0
V V5 1 0.87783250 0.38109250 0.62840800 1.0
V V6 1 0.12216750 0.38109250 0.37159200 1.0
V V7 1 0.88632300 0.85315400 0.13233400 1.0
O O8 1 0.46991500 0.17124800 0.75757600 1.0
O O9 1 0.53008500 0.17124800 0.24242400 1.0
O O10 1 0.96991500 0.67124800 0.75757600 1.0
O O11 1 0.03008500 0.67124800 0.24242400 1.0
F F12 1 0.29748600 0.57911100 0.49905900 1.0
F F13 1 0.00000000 0.96822300 0.00000000 1.0
F F14 1 0.24525200 0.28450100 0.24413700 1.0
F F15 1 0.54984550 0.66870450 0.75187900 1.0
F F16 1 0.70251400 0.57911100 0.50094100 1.0
F F17 1 0.21402950 0.57957850 0.00566000 1.0
F F18 1 0.50000000 0.97215000 0.50000000 1.0
F F19 1 0.78597050 0.57957850 0.99434000 1.0
F F20 1 0.75474800 0.28450100 0.75586300 1.0
F F21 1 0.45015450 0.66870450 0.24812100 1.0
F F22 1 0.79748600 0.07911100 0.49905900 1.0
F F23 1 0.50000000 0.46822300 0.00000000 1.0
F F24 1 0.74525200 0.78450100 0.24413700 1.0
F F25 1 0.04984550 0.16870450 0.75187900 1.0
F F26 1 0.20251400 0.07911100 0.50094100 1.0
F F27 1 0.71402950 0.07957850 0.00566000 1.0
F F28 1 0.00000000 0.47215000 0.50000000 1.0
F F29 1 0.28597050 0.07957850 0.99434000 1.0
F F30 1 0.25474800 0.78450100 0.75586300 1.0
F F31 1 0.95015450 0.16870450 0.24812100 1.0
| [
[
4.5815340070448975,
1.626037716662134,
9.833753469059065
],
[
2.843934514206668,
0.5752893666435164,
6.885866702695441
],
[
3.3457226848955175,
3.945399999312907,
5.146825593545191
],
[
6.38665951854755,
2.8946516492942904,
3.5777521221768813
],
[
... | [
[
5.061349343772223,
0,
1.4604170166337582
],
[
2.3319726495191535,
4.520689365956423,
1.4188476703223627
],
[
0,
0,
9.500736682095269
]
] | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.044412 | 1.593 | 0.002159 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-980053 | mp-980053 | YbPrAu2 | # generated using pymatgen
data_YbPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18963344
_cell_length_b 5.18963344
_cell_length_c 5.18963344
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrAu2
_chemical_formula_sum 'Yb1 Pr1 Au2'
_cell_volume 98.83142407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr1 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_YbPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33924999
_cell_length_b 7.33924999
_cell_length_c 7.33924999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrAu2
_chemical_formula_sum 'Yb4 Pr4 Au8'
_cell_volume 395.32569541
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr7 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
],
[
2.9962362635794837,
2.1186589800140974,
5.189633440000001
],
[
1.4981181317897418,
1.0593294900070487,
2.5948167200000003
],
[
4.494354395369225,
3.177988470021145,
7.7844501600000005
]
] | [
[
4.494354395369225,
0,
2.5948167200000003
],
[
1.4981181317897418,
4.237317960028193,
2.5948167200000003
],
[
0,
0,
5.18963344
]
] | [
70,
59,
79,
79
] | [
1,
1,
1
] | -0.87882 | 0 | 0 | 225 | 225 | [
"Yb",
"Pr",
"Au"
] |
mp-934 | mp-934 | LiTl | # generated using pymatgen
data_LiTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47695400
_cell_length_b 3.47695400
_cell_length_c 3.47695400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl
_chemical_formula_sum 'Li1 Tl1'
_cell_volume 42.03362400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LiTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47695400
_cell_length_b 3.47695400
_cell_length_c 3.47695400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl
_chemical_formula_sum 'Li1 Tl1'
_cell_volume 42.03362400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.738477,
1.738477,
1.7384770000000003
]
] | [
[
3.476954,
0,
2.1290202934412933e-16
],
[
-2.1290202934412933e-16,
3.476954,
2.1290202934412933e-16
],
[
0,
0,
3.476954
]
] | [
3,
81
] | [
1,
1,
1
] | -0.22959 | 0 | 0 | 221 | 221 | [
"Li",
"Tl"
] |
mp-568195 | mp-568195 | U6Mn | # generated using pymatgen
data_U6Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63661585
_cell_length_b 7.63661585
_cell_length_c 7.63661585
_cell_angle_alpha 96.91852619
_cell_angle_beta 96.91852619
_cell_angle_gamma 139.38354105
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Mn
_chemical_formula_sum 'U12 Mn2'
_cell_volume 271.89862949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90687700 0.40687700 0.31375300 1
U U1 1 0.09312300 0.59312300 0.68624700 1
U U2 1 0.59312300 0.90687700 0.50000000 1
U U3 1 0.40687700 0.09312300 0.50000000 1
U U4 1 0.09785300 0.21872800 0.31658100 1
U U5 1 0.90214700 0.78127200 0.68341900 1
U U6 1 0.40214700 0.71872800 0.12087400 1
U U7 1 0.59785300 0.28127200 0.87912600 1
U U8 1 0.21872800 0.90214700 0.12087400 1
U U9 1 0.78127200 0.09785300 0.87912600 1
U U10 1 0.71872800 0.59785300 0.31658100 1
U U11 1 0.28127200 0.40214700 0.68341900 1
Mn Mn12 1 0.75000000 0.75000000 0.00000000 1
Mn Mn13 1 0.25000000 0.25000000 0.00000000 1
| # generated using pymatgen
data_U6Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12848000
_cell_length_b 10.12848000
_cell_length_c 5.30088600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Mn
_chemical_formula_sum 'U24 Mn4'
_cell_volume 543.79725874
_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 0.40687650 0.90687650 0.00000000 1.0
U U1 1 0.59312350 0.09312350 0.00000000 1.0
U U2 1 0.40687650 0.09312350 0.50000000 1.0
U U3 1 0.59312350 0.90687650 0.50000000 1.0
U U4 1 0.21872800 0.09785300 0.00000000 1.0
U U5 1 0.78127200 0.90214700 0.00000000 1.0
U U6 1 0.21872800 0.90214700 0.50000000 1.0
U U7 1 0.78127200 0.09785300 0.50000000 1.0
U U8 1 0.40214700 0.71872800 0.50000000 1.0
U U9 1 0.59785300 0.28127200 0.50000000 1.0
U U10 1 0.59785300 0.71872800 0.00000000 1.0
U U11 1 0.40214700 0.28127200 0.00000000 1.0
U U12 1 0.90687650 0.40687650 0.50000000 1.0
U U13 1 0.09312350 0.59312350 0.50000000 1.0
U U14 1 0.90687650 0.59312350 0.00000000 1.0
U U15 1 0.09312350 0.40687650 0.00000000 1.0
U U16 1 0.71872800 0.59785300 0.50000000 1.0
U U17 1 0.28127200 0.40214700 0.50000000 1.0
U U18 1 0.71872800 0.40214700 0.00000000 1.0
U U19 1 0.28127200 0.59785300 0.00000000 1.0
U U20 1 0.90214700 0.21872800 0.00000000 1.0
U U21 1 0.09785300 0.78127200 0.00000000 1.0
U U22 1 0.09785300 0.21872800 0.50000000 1.0
U U23 1 0.90214700 0.78127200 0.50000000 1.0
Mn Mn24 1 0.00000000 0.00000000 0.25000000 1.0
Mn Mn25 1 0.00000000 0.00000000 0.75000000 1.0
Mn Mn26 1 0.50000000 0.50000000 0.75000000 1.0
Mn Mn27 1 0.50000000 0.50000000 0.25000000 1.0
| [
[
1.2428470159913814,
2.2470729099799125,
4.278253945497941
],
[
6.214220167096481,
4.914843979993769,
6.118032508619944
],
[
3.265583946593854,
3.580958444986842,
6.44910651218003
],
[
4.191483236494009,
3.5809584449868397,
3.9471799419378533
],
[
... | [
[
4.97137812302093,
0,
1.8397804031013982
],
[
2.485689060066932,
7.16191688997368,
0.9198902010164858
],
[
0,
0,
7.63661585
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
25,
25
] | [
1,
1,
1
] | 0.026662 | 0 | 0.036533 | 140 | 140 | [
"Mn",
"U"
] |
mp-752434 | mp-752434 | Gd3YO6 | # generated using pymatgen
data_Gd3YO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82312088
_cell_length_b 6.82312088
_cell_length_c 6.82312093
_cell_angle_alpha 91.70978567
_cell_angle_beta 91.70978567
_cell_angle_gamma 91.70978965
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3YO6
_chemical_formula_sum 'Gd6 Y2 O12'
_cell_volume 317.21733607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.74814400 0.93717500 0.44349900 1
Gd Gd1 1 0.44349900 0.74814400 0.93717500 1
Gd Gd2 1 0.06282500 0.55650100 0.25185600 1
Gd Gd3 1 0.93717500 0.44349900 0.74814400 1
Gd Gd4 1 0.55650100 0.25185600 0.06282500 1
Gd Gd5 1 0.25185600 0.06282500 0.55650100 1
Y Y6 1 0.00000000 0.00000000 0.00000000 1
Y Y7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.06884300 0.90730500 0.31398600 1
O O9 1 0.68601400 0.93115700 0.09269500 1
O O10 1 0.46854400 0.81559800 0.60004600 1
O O11 1 0.09269500 0.68601400 0.93115700 1
O O12 1 0.81559800 0.60004600 0.46854400 1
O O13 1 0.39995400 0.53145600 0.18440200 1
O O14 1 0.60004600 0.46854400 0.81559800 1
O O15 1 0.18440200 0.39995400 0.53145600 1
O O16 1 0.90730500 0.31398600 0.06884300 1
O O17 1 0.53145600 0.18440200 0.39995400 1
O O18 1 0.31398600 0.06884300 0.90730500 1
O O19 1 0.93115700 0.09269500 0.68601400 1
| # generated using pymatgen
data_Gd3YO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79224585
_cell_length_b 9.79224585
_cell_length_c 11.45995530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3YO6
_chemical_formula_sum 'Gd18 Y6 O36'
_cell_volume 951.65201719
_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
Gd Gd0 1 0.03853800 0.26610700 0.70960600 1.0
Gd Gd1 1 0.73389300 0.77243100 0.70960600 1.0
Gd Gd2 1 0.77243100 0.03853800 0.29039400 1.0
Gd Gd3 1 0.22756900 0.96146200 0.70960600 1.0
Gd Gd4 1 0.26610700 0.22756900 0.29039400 1.0
Gd Gd5 1 0.96146200 0.73389300 0.29039400 1.0
Gd Gd6 1 0.70520467 0.59944033 0.04293933 1.0
Gd Gd7 1 0.40055967 0.10576433 0.04293933 1.0
Gd Gd8 1 0.43909767 0.37187133 0.62372733 1.0
Gd Gd9 1 0.89423567 0.29479533 0.04293933 1.0
Gd Gd10 1 0.93277367 0.56090233 0.62372733 1.0
Gd Gd11 1 0.62812867 0.06722633 0.62372733 1.0
Gd Gd12 1 0.37187133 0.93277367 0.37627267 1.0
Gd Gd13 1 0.06722633 0.43909767 0.37627267 1.0
Gd Gd14 1 0.10576433 0.70520467 0.95706067 1.0
Gd Gd15 1 0.56090233 0.62812867 0.37627267 1.0
Gd Gd16 1 0.59944033 0.89423567 0.95706067 1.0
Gd Gd17 1 0.29479533 0.40055967 0.95706067 1.0
Y Y18 1 0.00000000 0.00000000 0.00000000 1.0
Y Y19 1 0.00000000 0.00000000 0.50000000 1.0
Y Y20 1 0.66666667 0.33333333 0.33333333 1.0
Y Y21 1 0.66666667 0.33333333 0.83333333 1.0
Y Y22 1 0.33333333 0.66666667 0.66666667 1.0
Y Y23 1 0.33333333 0.66666667 0.16666667 1.0
O O24 1 0.63879833 0.11605867 0.43004467 1.0
O O25 1 0.11605867 0.47726033 0.56995533 1.0
O O26 1 0.84048133 0.02801667 0.62806267 1.0
O O27 1 0.52273967 0.63879833 0.56995533 1.0
O O28 1 0.18753533 0.15951867 0.62806267 1.0
O O29 1 0.02801667 0.18753533 0.37193733 1.0
O O30 1 0.97198333 0.81246467 0.62806267 1.0
O O31 1 0.81246467 0.84048133 0.37193733 1.0
O O32 1 0.47726033 0.36120167 0.43004467 1.0
O O33 1 0.15951867 0.97198333 0.37193733 1.0
O O34 1 0.88394133 0.52273967 0.43004467 1.0
O O35 1 0.36120167 0.88394133 0.56995533 1.0
O O36 1 0.30546500 0.44939200 0.76337800 1.0
O O37 1 0.78272533 0.81059367 0.90328867 1.0
O O38 1 0.50714800 0.36135000 0.96139600 1.0
O O39 1 0.18940633 0.97213167 0.90328867 1.0
O O40 1 0.85420200 0.49285200 0.96139600 1.0
O O41 1 0.69468333 0.52086867 0.70527067 1.0
O O42 1 0.63865000 0.14579800 0.96139600 1.0
O O43 1 0.47913133 0.17381467 0.70527067 1.0
O O44 1 0.14392700 0.69453500 0.76337800 1.0
O O45 1 0.82618533 0.30531667 0.70527067 1.0
O O46 1 0.55060800 0.85607300 0.76337800 1.0
O O47 1 0.02786833 0.21727467 0.90328867 1.0
O O48 1 0.97213167 0.78272533 0.09671133 1.0
O O49 1 0.44939200 0.14392700 0.23662200 1.0
O O50 1 0.17381467 0.69468333 0.29472933 1.0
O O51 1 0.85607300 0.30546500 0.23662200 1.0
O O52 1 0.52086867 0.82618533 0.29472933 1.0
O O53 1 0.36135000 0.85420200 0.03860400 1.0
O O54 1 0.30531667 0.47913133 0.29472933 1.0
O O55 1 0.14579800 0.50714800 0.03860400 1.0
O O56 1 0.81059367 0.02786833 0.09671133 1.0
O O57 1 0.49285200 0.63865000 0.03860400 1.0
O O58 1 0.21727467 0.18940633 0.09671133 1.0
O O59 1 0.69453500 0.55060800 0.23662200 1.0
| [
[
0.3756451020146962,
1.716866320312128,
3.7330104884862623
],
[
1.6009531540926856,
3.7935877013849963,
0.2640962931178558
],
[
2.82812823428516,
6.38858789839638,
4.8235977303196655
],
[
3.782205555851156,
0.4282690369640178,
1.5923608214009513
],
[
... | [
[
6.820083081790164,
0,
-0.2035811891396914
],
[
-0.20974929165384884,
6.816856935360397,
-0.2035811891396914
],
[
0,
0,
6.82312093
]
] | [
64,
64,
64,
64,
64,
64,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.897656 | 3.0968 | 0.021613 | 148 | 148 | [
"Gd",
"O",
"Y"
] |
mp-11597 | mp-11597 | NdBPt3 | # generated using pymatgen
data_NdBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05018900
_cell_length_b 4.05018900
_cell_length_c 5.10014100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBPt3
_chemical_formula_sum 'Nd1 B1 Pt3'
_cell_volume 83.66287074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.98414500 1
B B1 1 0.50000000 0.50000000 0.68539800 1
Pt Pt2 1 0.00000000 0.50000000 0.50040800 1
Pt Pt3 1 0.50000000 0.50000000 0.09754100 1
Pt Pt4 1 0.50000000 0.00000000 0.50040800 1
| # generated using pymatgen
data_NdBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05018900
_cell_length_b 4.05018900
_cell_length_c 5.10014100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdBPt3
_chemical_formula_sum 'Nd1 B1 Pt3'
_cell_volume 83.66287074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.98414500 1.0
B B1 1 0.50000000 0.50000000 0.68539800 1.0
Pt Pt2 1 0.00000000 0.50000000 0.50040800 1.0
Pt Pt3 1 0.50000000 0.50000000 0.09754100 1.0
Pt Pt4 1 0.50000000 0.00000000 0.50040800 1.0
| [
[
0,
0,
5.019278264445
],
[
2.0250945,
2.0250945,
3.495626441118
],
[
-1.2400127486979546e-16,
2.0250945,
2.552151357528
],
[
2.0250945,
2.0250945,
0.49747285328100027
],
[
2.0250945,
0,
2.552151357528
]
] | [
[
4.050189,
0,
2.480025497395909e-16
],
[
-2.480025497395909e-16,
4.050189,
2.480025497395909e-16
],
[
0,
0,
5.100141
]
] | [
60,
5,
78,
78,
78
] | [
1,
1,
1
] | -0.867252 | 0 | 0 | 99 | 99 | [
"Nd",
"B",
"Pt"
] |
mp-1207589 | mp-1207589 | Yb3Sb4Au3 | # generated using pymatgen
data_Yb3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71379519
_cell_length_b 8.71379519
_cell_length_c 8.71379519
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Sb4Au3
_chemical_formula_sum 'Yb6 Sb8 Au6'
_cell_volume 509.33105126
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.87500000 0.25000000 1
Yb Yb1 1 0.37500000 0.62500000 0.75000000 1
Yb Yb2 1 0.87500000 0.25000000 0.12500000 1
Yb Yb3 1 0.62500000 0.75000000 0.37500000 1
Yb Yb4 1 0.25000000 0.12500000 0.87500000 1
Yb Yb5 1 0.75000000 0.37500000 0.62500000 1
Sb Sb6 1 0.32465000 0.32465000 0.32465000 1
Sb Sb7 1 0.17535000 0.50000000 0.00000000 1
Sb Sb8 1 0.00000000 0.17535000 0.50000000 1
Sb Sb9 1 0.82465000 0.82465000 0.82465000 1
Sb Sb10 1 0.50000000 0.00000000 0.17535000 1
Sb Sb11 1 0.67535000 0.50000000 0.00000000 1
Sb Sb12 1 0.50000000 0.00000000 0.67535000 1
Sb Sb13 1 0.00000000 0.67535000 0.50000000 1
Au Au14 1 0.62500000 0.37500000 0.25000000 1
Au Au15 1 0.87500000 0.12500000 0.75000000 1
Au Au16 1 0.37500000 0.25000000 0.62500000 1
Au Au17 1 0.12500000 0.75000000 0.87500000 1
Au Au18 1 0.25000000 0.62500000 0.37500000 1
Au Au19 1 0.75000000 0.87500000 0.12500000 1
| # generated using pymatgen
data_Yb3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06182400
_cell_length_b 10.06182400
_cell_length_c 10.06182400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Sb4Au3
_chemical_formula_sum 'Yb12 Sb16 Au12'
_cell_volume 1018.66210184
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.37500000 0.50000000 1.0
Yb Yb1 1 0.25000000 0.12500000 0.50000000 1.0
Yb Yb2 1 0.37500000 0.50000000 0.75000000 1.0
Yb Yb3 1 0.12500000 0.50000000 0.25000000 1.0
Yb Yb4 1 0.50000000 0.75000000 0.37500000 1.0
Yb Yb5 1 0.50000000 0.25000000 0.12500000 1.0
Yb Yb6 1 0.25000000 0.87500000 0.00000000 1.0
Yb Yb7 1 0.75000000 0.62500000 0.00000000 1.0
Yb Yb8 1 0.87500000 0.00000000 0.25000000 1.0
Yb Yb9 1 0.62500000 0.00000000 0.75000000 1.0
Yb Yb10 1 0.00000000 0.25000000 0.87500000 1.0
Yb Yb11 1 0.00000000 0.75000000 0.62500000 1.0
Sb Sb12 1 0.16232500 0.16232500 0.16232500 1.0
Sb Sb13 1 0.83767500 0.33767500 0.16232500 1.0
Sb Sb14 1 0.16232500 0.83767500 0.33767500 1.0
Sb Sb15 1 0.41232500 0.41232500 0.41232500 1.0
Sb Sb16 1 0.33767500 0.16232500 0.83767500 1.0
Sb Sb17 1 0.08767500 0.58767500 0.91232500 1.0
Sb Sb18 1 0.58767500 0.91232500 0.08767500 1.0
Sb Sb19 1 0.91232500 0.08767500 0.58767500 1.0
Sb Sb20 1 0.66232500 0.66232500 0.66232500 1.0
Sb Sb21 1 0.33767500 0.83767500 0.66232500 1.0
Sb Sb22 1 0.66232500 0.33767500 0.83767500 1.0
Sb Sb23 1 0.91232500 0.91232500 0.91232500 1.0
Sb Sb24 1 0.83767500 0.66232500 0.33767500 1.0
Sb Sb25 1 0.58767500 0.08767500 0.41232500 1.0
Sb Sb26 1 0.08767500 0.41232500 0.58767500 1.0
Sb Sb27 1 0.41232500 0.58767500 0.08767500 1.0
Au Au28 1 0.25000000 0.37500000 0.00000000 1.0
Au Au29 1 0.75000000 0.12500000 0.00000000 1.0
Au Au30 1 0.37500000 0.00000000 0.25000000 1.0
Au Au31 1 0.12500000 0.00000000 0.75000000 1.0
Au Au32 1 0.00000000 0.25000000 0.37500000 1.0
Au Au33 1 0.00000000 0.75000000 0.12500000 1.0
Au Au34 1 0.75000000 0.87500000 0.50000000 1.0
Au Au35 1 0.25000000 0.62500000 0.50000000 1.0
Au Au36 1 0.87500000 0.50000000 0.75000000 1.0
Au Au37 1 0.62500000 0.50000000 0.25000000 1.0
Au Au38 1 0.50000000 0.75000000 0.87500000 1.0
Au Au39 1 0.50000000 0.25000000 0.62500000 1.0
| [
[
3.594257140783695,
4.446739987088943,
3.6307479952699175
],
[
-1.5403959174787276,
6.22543598192452,
2.178448797741464
],
[
6.675048975741149,
0.8893479974177884,
3.6307479947869896
],
[
3.594257140783695,
2.6680439922533656,
-0.7261495997300829
],
[... | [
[
8.215444893219875,
0,
-2.9045983979544756
],
[
-4.107722446609938,
7.11478397934231,
-2.9045983960227626
],
[
0,
0,
8.71379519
]
] | [
70,
70,
70,
70,
70,
70,
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.781008 | 0 | 0.061653 | 220 | 220 | [
"Au",
"Sb",
"Yb"
] |
mp-1216602 | mp-1216602 | Tl2Pd9Pb | # generated using pymatgen
data_Tl2Pd9Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29375919
_cell_length_b 12.29375919
_cell_length_c 12.29375919
_cell_angle_alpha 160.55410562
_cell_angle_beta 160.55410562
_cell_angle_gamma 27.63596585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Pd9Pb
_chemical_formula_sum 'Tl2 Pd9 Pb1'
_cell_volume 205.84372545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.16604700 0.16604700 0.00000000 1
Tl Tl1 1 0.00097900 0.00097900 0.00000000 1
Pd Pd2 1 0.91612800 0.41612800 0.50000000 1
Pd Pd3 1 0.41612800 0.91612800 0.50000000 1
Pd Pd4 1 0.08422900 0.58422900 0.50000000 1
Pd Pd5 1 0.58422900 0.08422900 0.50000000 1
Pd Pd6 1 0.50027100 0.50027100 0.00000000 1
Pd Pd7 1 0.74957300 0.24957300 0.50000000 1
Pd Pd8 1 0.24957300 0.74957300 0.50000000 1
Pd Pd9 1 0.33104600 0.33104600 0.00000000 1
Pd Pd10 1 0.66762300 0.66762300 0.00000000 1
Pb Pb11 1 0.83417500 0.83417500 0.00000000 1
| # generated using pymatgen
data_Tl2Pd9Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15244200
_cell_length_b 4.15244200
_cell_length_c 23.87594000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Pd9Pb
_chemical_formula_sum 'Tl4 Pd18 Pb2'
_cell_volume 411.68745106
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.16604700 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00097900 1.0
Tl Tl2 1 0.50000000 0.50000000 0.66604700 1.0
Tl Tl3 1 0.50000000 0.50000000 0.50097900 1.0
Pd Pd4 1 0.50000000 0.00000000 0.41612800 1.0
Pd Pd5 1 0.00000000 0.50000000 0.41612800 1.0
Pd Pd6 1 0.00000000 0.50000000 0.08422900 1.0
Pd Pd7 1 0.50000000 0.00000000 0.08422900 1.0
Pd Pd8 1 0.50000000 0.50000000 0.00027100 1.0
Pd Pd9 1 0.50000000 0.00000000 0.24957300 1.0
Pd Pd10 1 0.00000000 0.50000000 0.24957300 1.0
Pd Pd11 1 0.00000000 0.00000000 0.33104600 1.0
Pd Pd12 1 0.50000000 0.50000000 0.16762300 1.0
Pd Pd13 1 0.00000000 0.50000000 0.91612800 1.0
Pd Pd14 1 0.50000000 0.00000000 0.91612800 1.0
Pd Pd15 1 0.50000000 0.00000000 0.58422900 1.0
Pd Pd16 1 0.00000000 0.50000000 0.58422900 1.0
Pd Pd17 1 0.00000000 0.00000000 0.50027100 1.0
Pd Pd18 1 0.00000000 0.50000000 0.74957300 1.0
Pd Pd19 1 0.50000000 0.00000000 0.74957300 1.0
Pd Pd20 1 0.50000000 0.50000000 0.83104600 1.0
Pd Pd21 1 0.00000000 0.00000000 0.66762300 1.0
Pb Pb22 1 0.50000000 0.50000000 0.33417500 1.0
Pb Pb23 1 0.00000000 0.00000000 0.83417500 1.0
| [
[
0.6596440562913343,
0.6793035314669336,
3.8497922482176934
],
[
0.0038892092667089212,
0.004005119979922119,
0.022698071094359562
],
[
3.699522461694973,
1.7023928161440571,
9.29726821090727
],
[
1.593043810857183,
3.7479086383719005,
9.297268210826232
... | [
[
4.092795947420487,
0,
-0.7012816136372652
],
[
-0.12016135425509232,
4.091031644455689,
-0.7012816137993365
],
[
0,
0,
12.293759189999998
]
] | [
81,
81,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82
] | [
1,
1,
1
] | -0.238665 | 0 | 0.008783 | 107 | 107 | [
"Pb",
"Pd",
"Tl"
] |
mp-1222355 | mp-1222355 | LiNdO2 | # generated using pymatgen
data_LiNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80147829
_cell_length_b 5.81288630
_cell_length_c 6.12945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.60418811
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdO2
_chemical_formula_sum 'Li4 Nd4 O8'
_cell_volume 201.72428394
_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 0.81690900 0.33425000 0.35954500 1
Li Li1 1 0.68309100 0.66575000 0.85954500 1
Li Li2 1 0.18309100 0.66575000 0.64045500 1
Li Li3 1 0.31690900 0.33425000 0.14045500 1
Nd Nd4 1 0.80317100 0.20244500 0.92888800 1
Nd Nd5 1 0.69682900 0.79755500 0.42888800 1
Nd Nd6 1 0.19682900 0.79755500 0.07111200 1
Nd Nd7 1 0.30317100 0.20244500 0.57111200 1
O O8 1 0.51499300 0.08604900 0.23951200 1
O O9 1 0.98500700 0.91395100 0.73951200 1
O O10 1 0.48500700 0.91395100 0.76048800 1
O O11 1 0.01499300 0.08604900 0.26048800 1
O O12 1 0.79586900 0.57086300 0.13278300 1
O O13 1 0.70413100 0.42913700 0.63278300 1
O O14 1 0.20413100 0.42913700 0.86721700 1
O O15 1 0.29586900 0.57086300 0.36721700 1
| # generated using pymatgen
data_LiNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80147829
_cell_length_b 6.12945700
_cell_length_c 5.81288630
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.60418811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdO2
_chemical_formula_sum 'Li4 Nd4 O8'
_cell_volume 201.72428393
_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 0.18309100 0.64045500 0.66575000 1.0
Li Li1 1 0.31690900 0.14045500 0.33425000 1.0
Li Li2 1 0.81690900 0.35954500 0.33425000 1.0
Li Li3 1 0.68309100 0.85954500 0.66575000 1.0
Nd Nd4 1 0.19682900 0.07111200 0.79755500 1.0
Nd Nd5 1 0.30317100 0.57111200 0.20244500 1.0
Nd Nd6 1 0.80317100 0.92888800 0.20244500 1.0
Nd Nd7 1 0.69682900 0.42888800 0.79755500 1.0
O O8 1 0.48500700 0.76048800 0.91395100 1.0
O O9 1 0.01499300 0.26048800 0.08604900 1.0
O O10 1 0.51499300 0.23951200 0.08604900 1.0
O O11 1 0.98500700 0.73951200 0.91395100 1.0
O O12 1 0.20413100 0.86721700 0.42913700 1.0
O O13 1 0.29586900 0.36721700 0.57086300 1.0
O O14 1 0.79586900 0.13278300 0.57086300 1.0
O O15 1 0.70413100 0.63278300 0.42913700 1.0
| [
[
4.315298235420496,
1.896133557458276,
2.2038156170650005
],
[
3.11846267606383,
3.7766669136210838,
5.268544117065001
],
[
0.21772353106382955,
3.7766669136210838,
3.9256413829350003
],
[
1.4145590904204959,
1.896133557458276,
0.8609128829350002
],
[... | [
[
5.80147829,
0,
3.55238090908568e-16
],
[
-1.2684565235156748,
5.67280047107936,
3.5593663005512504e-16
],
[
0,
0,
6.129457
]
] | [
3,
3,
3,
3,
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.128231 | 3.655 | 0.008336 | 14 | 14 | [
"Li",
"Nd",
"O"
] |
mp-22564 | mp-22564 | PrMnO3 | # generated using pymatgen
data_PrMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52176200
_cell_length_b 5.90961200
_cell_length_c 7.71697500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnO3
_chemical_formula_sum 'Pr4 Mn4 O12'
_cell_volume 251.81624574
_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 0.01473800 0.93168800 0.75000000 1
Pr Pr1 1 0.51473800 0.56831200 0.25000000 1
Pr Pr2 1 0.48526200 0.43168800 0.75000000 1
Pr Pr3 1 0.98526200 0.06831200 0.25000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.71549100 0.31337100 0.45329100 1
O O9 1 0.21549100 0.18662900 0.54670900 1
O O10 1 0.78450900 0.81337100 0.04670900 1
O O11 1 0.28450900 0.68662900 0.95329100 1
O O12 1 0.28450900 0.68662900 0.54670900 1
O O13 1 0.78450900 0.81337100 0.45329100 1
O O14 1 0.21549100 0.18662900 0.95329100 1
O O15 1 0.71549100 0.31337100 0.04670900 1
O O16 1 0.09244200 0.47566800 0.25000000 1
O O17 1 0.59244200 0.02433200 0.75000000 1
O O18 1 0.40755800 0.97566800 0.25000000 1
O O19 1 0.90755800 0.52433200 0.75000000 1
| # generated using pymatgen
data_PrMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52176200
_cell_length_b 5.90961200
_cell_length_c 7.71697500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnO3
_chemical_formula_sum 'Pr4 Mn4 O12'
_cell_volume 251.81624574
_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 0.01473800 0.93168800 0.75000000 1.0
Pr Pr1 1 0.51473800 0.56831200 0.25000000 1.0
Pr Pr2 1 0.48526200 0.43168800 0.75000000 1.0
Pr Pr3 1 0.98526200 0.06831200 0.25000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.71549100 0.31337100 0.45329100 1.0
O O9 1 0.21549100 0.18662900 0.54670900 1.0
O O10 1 0.78450900 0.81337100 0.04670900 1.0
O O11 1 0.28450900 0.68662900 0.95329100 1.0
O O12 1 0.28450900 0.68662900 0.54670900 1.0
O O13 1 0.78450900 0.81337100 0.45329100 1.0
O O14 1 0.21549100 0.18662900 0.95329100 1.0
O O15 1 0.71549100 0.31337100 0.04670900 1.0
O O16 1 0.09244200 0.47566800 0.25000000 1.0
O O17 1 0.59244200 0.02433200 0.75000000 1.0
O O18 1 0.40755800 0.97566800 0.25000000 1.0
O O19 1 0.90755800 0.52433200 0.75000000 1.0
| [
[
0.08137972835599966,
5.505914585056,
5.78773125
],
[
2.842260728356,
3.3585034149440003,
1.9292437500000004
],
[
2.679501271644,
2.5511085850560002,
5.78773125
],
[
5.440382271643999,
0.40369741494399997,
1.9292437500000004
],
[
2.760881,
0,
... | [
[
5.521762,
0,
3.3811040794767433e-16
],
[
-3.6185937100013944e-16,
5.909612,
3.6185937100013944e-16
],
[
0,
0,
7.716975
]
] | [
59,
59,
59,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.94653 | 1.402 | 0 | 62 | 62 | [
"Mn",
"O",
"Pr"
] |
mp-1218849 | mp-1218849 | Sr2GdCu2IrO8 | # generated using pymatgen
data_Sr2GdCu2IrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87656802
_cell_length_b 3.87656802
_cell_length_c 11.86502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13968887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdCu2IrO8
_chemical_formula_sum 'Sr2 Gd1 Cu2 Ir1 O8'
_cell_volume 178.30448120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50671800 0.50671800 0.69474000 1
Sr Sr1 1 0.50671800 0.50671800 0.30526000 1
Gd Gd2 1 0.50068800 0.50068800 0.00000000 1
Cu Cu3 1 0.00120600 0.00120600 0.85902900 1
Cu Cu4 1 0.00120600 0.00120600 0.14097100 1
Ir Ir5 1 0.98951700 0.98951700 0.50000000 1
O O6 1 0.00161000 0.50110700 0.87433500 1
O O7 1 0.50110700 0.00161000 0.87433500 1
O O8 1 0.00161000 0.50110700 0.12566500 1
O O9 1 0.50110700 0.00161000 0.12566500 1
O O10 1 0.99603900 0.99603900 0.67110300 1
O O11 1 0.99603900 0.99603900 0.32889700 1
O O12 1 0.95349200 0.48531500 0.50000000 1
O O13 1 0.48531500 0.95349200 0.50000000 1
| # generated using pymatgen
data_Sr2GdCu2IrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47560800
_cell_length_b 5.48897400
_cell_length_c 11.86502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdCu2IrO8
_chemical_formula_sum 'Sr4 Gd2 Cu4 Ir2 O16'
_cell_volume 356.60896189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50671800 0.00000000 0.69474000 1.0
Sr Sr1 1 0.50671800 0.00000000 0.30526000 1.0
Sr Sr2 1 0.00671800 0.50000000 0.69474000 1.0
Sr Sr3 1 0.00671800 0.50000000 0.30526000 1.0
Gd Gd4 1 0.50068800 0.00000000 0.00000000 1.0
Gd Gd5 1 0.00068800 0.50000000 0.00000000 1.0
Cu Cu6 1 0.00120600 0.00000000 0.85902900 1.0
Cu Cu7 1 0.00120600 0.00000000 0.14097100 1.0
Cu Cu8 1 0.50120600 0.50000000 0.85902900 1.0
Cu Cu9 1 0.50120600 0.50000000 0.14097100 1.0
Ir Ir10 1 0.98951700 0.00000000 0.50000000 1.0
Ir Ir11 1 0.48951700 0.50000000 0.50000000 1.0
O O12 1 0.25135850 0.75025150 0.87433500 1.0
O O13 1 0.25135850 0.24974850 0.87433500 1.0
O O14 1 0.25135850 0.75025150 0.12566500 1.0
O O15 1 0.25135850 0.24974850 0.12566500 1.0
O O16 1 0.99603900 0.00000000 0.67110300 1.0
O O17 1 0.99603900 0.00000000 0.32889700 1.0
O O18 1 0.71940350 0.23408850 0.50000000 1.0
O O19 1 0.71940350 0.76591150 0.50000000 1.0
O O20 1 0.75135850 0.25025150 0.87433500 1.0
O O21 1 0.75135850 0.74974850 0.87433500 1.0
O O22 1 0.75135850 0.25025150 0.12566500 1.0
O O23 1 0.75135850 0.74974850 0.12566500 1.0
O O24 1 0.49603900 0.50000000 0.67110300 1.0
O O25 1 0.49603900 0.50000000 0.32889700 1.0
O O26 1 0.21940350 0.73408850 0.50000000 1.0
O O27 1 0.21940350 0.26591150 0.50000000 1.0
| [
[
1.9170303103451862,
1.9643209559881658,
8.24310885798
],
[
1.9170303103451862,
1.9643209559881658,
3.6219181420199997
],
[
1.940349024875198,
1.9409453203000546,
11.865027
],
[
3.871904277093998,
0.004675127137622363,
10.192402278783
],
[
3.87190... | [
[
3.8765680200000006,
0,
2.3737133086849967e-16
],
[
0.009451182518769606,
3.876556498857681,
2.3737133086849962e-16
],
[
0,
0,
11.865027
]
] | [
38,
38,
64,
29,
29,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292375 | 0 | 0 | 38 | 38 | [
"Cu",
"Gd",
"Ir",
"O",
"Sr"
] |
mp-1106233 | mp-1106233 | KNb(CuS2)2 | # generated using pymatgen
data_KNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59673894
_cell_length_b 9.59673894
_cell_length_c 7.43031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.41197020
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNb(CuS2)2
_chemical_formula_sum 'K2 Nb2 Cu4 S8'
_cell_volume 378.57391939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92818800 0.56346300 0.75000000 1
K K1 1 0.56346300 0.92818800 0.25000000 1
Nb Nb2 1 0.38705300 0.61297700 0.75000000 1
Nb Nb3 1 0.61297700 0.38705300 0.25000000 1
Cu Cu4 1 0.47886100 0.47886100 0.50000000 1
Cu Cu5 1 0.47886100 0.47886100 0.00000000 1
Cu Cu6 1 0.89123800 0.10864200 0.75000000 1
Cu Cu7 1 0.10864200 0.89123800 0.25000000 1
S S8 1 0.72897700 0.74520700 0.75000000 1
S S9 1 0.74520700 0.72897700 0.25000000 1
S S10 1 0.54098800 0.96495800 0.75000000 1
S S11 1 0.96495800 0.54098800 0.25000000 1
S S12 1 0.36153800 0.14675500 0.50240800 1
S S13 1 0.14675500 0.36153800 0.49759200 1
S S14 1 0.36153800 0.14675500 0.99759200 1
S S15 1 0.14675500 0.36153800 0.00240800 1
| # generated using pymatgen
data_KNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54560600
_cell_length_b 18.37486999
_cell_length_c 7.43031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNb(CuS2)2
_chemical_formula_sum 'K4 Nb4 Cu8 S16'
_cell_volume 757.14783822
_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 0.74582550 0.81763750 0.25000000 1.0
K K1 1 0.24582550 0.68236250 0.75000000 1.0
K K2 1 0.24582550 0.31763750 0.25000000 1.0
K K3 1 0.74582550 0.18236250 0.75000000 1.0
Nb Nb4 1 0.00001500 0.61296200 0.25000000 1.0
Nb Nb5 1 0.50001500 0.88703800 0.75000000 1.0
Nb Nb6 1 0.50001500 0.11296200 0.25000000 1.0
Nb Nb7 1 0.00001500 0.38703800 0.75000000 1.0
Cu Cu8 1 0.47886100 0.00000000 0.50000000 1.0
Cu Cu9 1 0.47886100 0.00000000 0.00000000 1.0
Cu Cu10 1 0.49994000 0.60870200 0.25000000 1.0
Cu Cu11 1 0.99994000 0.89129800 0.75000000 1.0
Cu Cu12 1 0.97886100 0.50000000 0.50000000 1.0
Cu Cu13 1 0.97886100 0.50000000 0.00000000 1.0
Cu Cu14 1 0.99994000 0.10870200 0.25000000 1.0
Cu Cu15 1 0.49994000 0.39129800 0.75000000 1.0
S S16 1 0.23709200 0.50811500 0.25000000 1.0
S S17 1 0.73709200 0.99188500 0.75000000 1.0
S S18 1 0.25297300 0.71198500 0.25000000 1.0
S S19 1 0.75297300 0.78801500 0.75000000 1.0
S S20 1 0.25414650 0.89260850 0.49759200 1.0
S S21 1 0.75414650 0.60739150 0.50240800 1.0
S S22 1 0.25414650 0.89260850 0.00240800 1.0
S S23 1 0.75414650 0.60739150 0.99759200 1.0
S S24 1 0.73709200 0.00811500 0.25000000 1.0
S S25 1 0.23709200 0.49188500 0.75000000 1.0
S S26 1 0.75297300 0.21198500 0.25000000 1.0
S S27 1 0.25297300 0.28801500 0.75000000 1.0
S S28 1 0.75414650 0.39260850 0.49759200 1.0
S S29 1 0.25414650 0.10739150 0.50240800 1.0
S S30 1 0.75414650 0.39260850 0.00240800 1.0
S S31 1 0.25414650 0.10739150 0.99759200 1.0
| [
[
4.927828201394096,
5.5727385,
2.0129332230514154
],
[
2.9914724838525406,
1.8575795,
5.193730500163408
],
[
2.054896948499862,
5.5727385,
6.808429538220563
],
[
3.2543464765822754,
1.8575795,
1.18595944254522
],
[
2.542313346377865,
3.715159,... | [
[
5.309084152557559,
0,
-1.6023018901775112
],
[
1.1948862670100005e-15,
7.430318,
4.549757577673481e-16
],
[
0,
0,
9.596738939999998
]
] | [
19,
19,
41,
41,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.085796 | 1.7834 | 0 | 40 | 40 | [
"Cu",
"K",
"Nb",
"S"
] |
mp-771611 | mp-771611 | Li5V4O8 | # generated using pymatgen
data_Li5V4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04261030
_cell_length_b 6.04261030
_cell_length_c 6.04261013
_cell_angle_alpha 60.37563126
_cell_angle_beta 60.37563126
_cell_angle_gamma 60.37563464
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V4O8
_chemical_formula_sum 'Li5 V4 O8'
_cell_volume 157.33776685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01948300 0.43382200 0.01948300 1
Li Li1 1 0.01863200 0.01863200 0.01863200 1
Li Li2 1 0.01948300 0.01948300 0.43382200 1
Li Li3 1 0.87584500 0.87584500 0.87584500 1
Li Li4 1 0.43382200 0.01948300 0.01948300 1
V V5 1 0.49933900 0.49933900 0.99975500 1
V V6 1 0.49933900 0.99975500 0.49933900 1
V V7 1 0.99975500 0.49933900 0.49933900 1
V V8 1 0.50080500 0.50080500 0.50080500 1
O O9 1 0.25072800 0.73036400 0.25072800 1
O O10 1 0.73036400 0.25072800 0.25072800 1
O O11 1 0.25178800 0.25178800 0.25178800 1
O O12 1 0.25072800 0.25072800 0.73036400 1
O O13 1 0.74794400 0.74794400 0.74794400 1
O O14 1 0.75132900 0.75132900 0.26747200 1
O O15 1 0.26747200 0.75132900 0.75132900 1
O O16 1 0.75132900 0.26747200 0.75132900 1
| # generated using pymatgen
data_Li5V4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07688580
_cell_length_b 6.07688580
_cell_length_c 14.75915398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V4O8
_chemical_formula_sum 'Li15 V12 O24'
_cell_volume 472.01331006
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.19522033 0.80477967 0.82426267 1.0
Li Li1 1 0.33333333 0.66666667 0.68529867 1.0
Li Li2 1 0.19522033 0.39044067 0.82426267 1.0
Li Li3 1 0.33333333 0.66666667 0.54251167 1.0
Li Li4 1 0.60955933 0.80477967 0.82426267 1.0
Li Li5 1 0.86188700 0.13811300 0.15759600 1.0
Li Li6 1 0.00000000 0.00000000 0.01863200 1.0
Li Li7 1 0.86188700 0.72377400 0.15759600 1.0
Li Li8 1 0.00000000 0.00000000 0.87584500 1.0
Li Li9 1 0.27622600 0.13811300 0.15759600 1.0
Li Li10 1 0.52855367 0.47144633 0.49092933 1.0
Li Li11 1 0.66666667 0.33333333 0.35196533 1.0
Li Li12 1 0.52855367 0.05710733 0.49092933 1.0
Li Li13 1 0.66666667 0.33333333 0.20917833 1.0
Li Li14 1 0.94289267 0.47144633 0.49092933 1.0
V V15 1 0.16652800 0.33305600 0.33281100 1.0
V V16 1 0.16652800 0.83347200 0.33281100 1.0
V V17 1 0.66694400 0.83347200 0.33281100 1.0
V V18 1 0.33333333 0.66666667 0.16747167 1.0
V V19 1 0.83319467 0.66638933 0.66614433 1.0
V V20 1 0.83319467 0.16680533 0.66614433 1.0
V V21 1 0.33361067 0.16680533 0.66614433 1.0
V V22 1 0.00000000 0.00000000 0.50080500 1.0
V V23 1 0.49986133 0.99972267 0.99947767 1.0
V V24 1 0.49986133 0.50013867 0.99947767 1.0
V V25 1 0.00027733 0.50013867 0.99947767 1.0
V V26 1 0.66666667 0.33333333 0.83413833 1.0
O O27 1 0.17345467 0.82654533 0.07727333 1.0
O O28 1 0.65309067 0.82654533 0.07727333 1.0
O O29 1 0.33333333 0.66666667 0.91845467 1.0
O O30 1 0.17345467 0.34690933 0.07727333 1.0
O O31 1 0.33333333 0.66666667 0.41461067 1.0
O O32 1 0.49461900 0.98923800 0.25671000 1.0
O O33 1 0.01076200 0.50538100 0.25671000 1.0
O O34 1 0.49461900 0.50538100 0.25671000 1.0
O O35 1 0.84012133 0.15987867 0.41060667 1.0
O O36 1 0.31975733 0.15987867 0.41060667 1.0
O O37 1 0.00000000 0.00000000 0.25178800 1.0
O O38 1 0.84012133 0.68024267 0.41060667 1.0
O O39 1 0.00000000 0.00000000 0.74794400 1.0
O O40 1 0.16128567 0.32257133 0.59004333 1.0
O O41 1 0.67742867 0.83871433 0.59004333 1.0
O O42 1 0.16128567 0.83871433 0.59004333 1.0
O O43 1 0.50678800 0.49321200 0.74394000 1.0
O O44 1 0.98642400 0.49321200 0.74394000 1.0
O O45 1 0.66666667 0.33333333 0.58512133 1.0
O O46 1 0.50678800 0.01357600 0.74394000 1.0
O O47 1 0.66666667 0.33333333 0.08127733 1.0
O O48 1 0.82795233 0.65590467 0.92337667 1.0
O O49 1 0.34409533 0.17204767 0.92337667 1.0
O O50 1 0.82795233 0.17204767 0.92337667 1.0
| [
[
4.677723250480006,
4.860454445207796,
10.544755600929152
],
[
6.860090836976048,
4.864672879699876,
11.792584268171431
],
[
6.854142062100297,
4.860454445207795,
9.278669209092593
],
[
0.8678850113971123,
0.6154403459040214,
1.491905482769792
],
[
... | [
[
5.252749105491617,
0,
2.986932552372602
],
[
1.7375856486230967,
4.957032305618154,
2.986932552372602
],
[
0,
0,
6.04261013
]
] | [
3,
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.340223 | 0.8878 | 0.053816 | 160 | 160 | [
"Li",
"O",
"V"
] |
mp-1183136 | mp-1183136 | Al2OsRh | # generated using pymatgen
data_Al2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26144266
_cell_length_b 4.26144266
_cell_length_c 4.26144266
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2OsRh
_chemical_formula_sum 'Al2 Os1 Rh1'
_cell_volume 54.72111633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.25000000 0.25000000 0.25000000 1
Al Al1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Al2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02659001
_cell_length_b 6.02659001
_cell_length_c 6.02659001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2OsRh
_chemical_formula_sum 'Al8 Os4 Rh4'
_cell_volume 218.88446586
_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
Al Al0 1 0.75000000 0.25000000 0.75000000 1.0
Al Al1 1 0.75000000 0.25000000 0.25000000 1.0
Al Al2 1 0.75000000 0.75000000 0.25000000 1.0
Al Al3 1 0.75000000 0.75000000 0.75000000 1.0
Al Al4 1 0.25000000 0.25000000 0.25000000 1.0
Al Al5 1 0.25000000 0.25000000 0.75000000 1.0
Al Al6 1 0.25000000 0.75000000 0.75000000 1.0
Al Al7 1 0.25000000 0.75000000 0.25000000 1.0
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.6905176003307316,
2.6095900212821657,
6.392163989999999
],
[
1.2301725334435767,
0.8698633404273867,
2.1307213299999996
],
[
2.4603450668871534,
1.7397266808547767,
4.26144266
],
[
0,
0,
0
]
] | [
[
3.6905176003307325,
0,
2.1307213299999996
],
[
1.2301725334435767,
3.479453361709554,
2.130721329999999
],
[
0,
0,
4.26144266
]
] | [
13,
13,
76,
45
] | [
1,
1,
1
] | -0.757341 | 0 | 0 | 225 | 225 | [
"Al",
"Os",
"Rh"
] |
mp-754152 | mp-754152 | YBiO3 | # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15131421
_cell_length_b 6.15131421
_cell_length_c 6.15131427
_cell_angle_alpha 58.73187914
_cell_angle_beta 58.73187914
_cell_angle_gamma 58.73188150
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y2 Bi2 O6'
_cell_volume 159.81620942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14079500 0.14079500 0.14079500 1
Y Y1 1 0.85920500 0.85920500 0.85920500 1
Bi Bi2 1 0.35629200 0.35629200 0.35629200 1
Bi Bi3 1 0.64370800 0.64370800 0.64370800 1
O O4 1 0.77979400 0.01076500 0.45658500 1
O O5 1 0.98923500 0.54341500 0.22020600 1
O O6 1 0.54341500 0.22020600 0.98923500 1
O O7 1 0.45658500 0.77979400 0.01076500 1
O O8 1 0.01076500 0.45658500 0.77979400 1
O O9 1 0.22020600 0.98923500 0.54341500 1
| # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03303390
_cell_length_b 6.03303390
_cell_length_c 15.21037500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y6 Bi6 O18'
_cell_volume 479.44863344
_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
Y Y0 1 0.00000000 0.00000000 0.14079500 1.0
Y Y1 1 0.66666667 0.33333333 0.19253833 1.0
Y Y2 1 0.66666667 0.33333333 0.47412833 1.0
Y Y3 1 0.33333333 0.66666667 0.52587167 1.0
Y Y4 1 0.33333333 0.66666667 0.80746167 1.0
Y Y5 1 0.00000000 0.00000000 0.85920500 1.0
Bi Bi6 1 0.33333333 0.66666667 0.02295867 1.0
Bi Bi7 1 0.33333333 0.66666667 0.31037467 1.0
Bi Bi8 1 0.00000000 0.00000000 0.35629200 1.0
Bi Bi9 1 0.00000000 0.00000000 0.64370800 1.0
Bi Bi10 1 0.66666667 0.33333333 0.68962533 1.0
Bi Bi11 1 0.66666667 0.33333333 0.97704133 1.0
O O12 1 0.69741267 0.62579633 0.08238133 1.0
O O13 1 0.73828300 0.03074600 0.25095200 1.0
O O14 1 0.29246300 0.26171700 0.25095200 1.0
O O15 1 0.37420367 0.07161633 0.08238133 1.0
O O16 1 0.92838367 0.30258733 0.08238133 1.0
O O17 1 0.96925400 0.70753700 0.25095200 1.0
O O18 1 0.36407933 0.95912967 0.41571467 1.0
O O19 1 0.40494967 0.36407933 0.58428533 1.0
O O20 1 0.95912967 0.59505033 0.58428533 1.0
O O21 1 0.04087033 0.40494967 0.41571467 1.0
O O22 1 0.59505033 0.63592067 0.41571467 1.0
O O23 1 0.63592067 0.04087033 0.58428533 1.0
O O24 1 0.03074600 0.29246300 0.74904800 1.0
O O25 1 0.07161633 0.69741267 0.91761867 1.0
O O26 1 0.62579633 0.92838367 0.91761867 1.0
O O27 1 0.70753700 0.73828300 0.74904800 1.0
O O28 1 0.26171700 0.96925400 0.74904800 1.0
O O29 1 0.30258733 0.37420367 0.91761867 1.0
| [
[
0.9932203781432365,
0.6957196366577499,
4.386179324342575
],
[
6.061152136102557,
4.245646439252261,
7.68216276821167
],
[
2.5134164918456623,
1.7605692019181296,
7.835826025292978
],
[
4.540956022400131,
3.180796873991881,
4.23251606726127
],
[
... | [
[
5.2578220186201605,
0,
2.9585139112771244
],
[
1.796550495625633,
4.94136607591001,
2.9585139112771226
],
[
0,
0,
6.15131427
]
] | [
39,
39,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.758649 | 2.6026 | 0.047675 | 148 | 148 | [
"Bi",
"O",
"Y"
] |
mp-567872 | mp-567872 | Ba2Bi | # generated using pymatgen
data_Ba2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39129922
_cell_length_b 10.39129922
_cell_length_c 10.39129922
_cell_angle_alpha 149.98166607
_cell_angle_beta 149.98166607
_cell_angle_gamma 42.96831572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Bi
_chemical_formula_sum 'Ba4 Bi2'
_cell_volume 280.09519670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1
Ba Ba1 1 0.67968600 0.67968600 0.00000000 1
Ba Ba2 1 0.32031400 0.32031400 0.00000000 1
Ba Ba3 1 0.50000000 0.00000000 0.50000000 1
Bi Bi4 1 0.86589900 0.86589900 0.00000000 1
Bi Bi5 1 0.13410100 0.13410100 0.00000000 1
| # generated using pymatgen
data_Ba2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38214400
_cell_length_b 5.38214400
_cell_length_c 19.33860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Bi
_chemical_formula_sum 'Ba8 Bi4'
_cell_volume 560.19039330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.82031400 1.0
Ba Ba2 1 0.00000000 0.00000000 0.67968600 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba4 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba5 1 0.00000000 0.00000000 0.32031400 1.0
Ba Ba6 1 0.50000000 0.50000000 0.17968600 1.0
Ba Ba7 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi8 1 0.50000000 0.50000000 0.63410100 1.0
Bi Bi9 1 0.00000000 0.00000000 0.86589900 1.0
Bi Bi10 1 0.00000000 0.00000000 0.13410100 1.0
Bi Bi11 1 0.50000000 0.50000000 0.36589900 1.0
| [
[
5.011671209823321,
2.5925392959365814,
8.300549539338475
],
[
3.2793581663777003,
3.5242253277959024,
1.8396042666762427
],
[
1.5454553009847292,
1.6608532640772602,
5.764028712421933
],
[
2.599264476142107,
3.436334010346603e-17,
-0.696916560210614
],... | [
[
5.198528952284214,
0,
-1.3938331204212282
],
[
-0.3737154849217852,
5.185078591873163,
-1.3938331204805963
],
[
0,
0,
10.39129922
]
] | [
56,
56,
56,
56,
83,
83
] | [
1,
1,
1
] | -0.771096 | 0 | 0.024913 | 139 | 139 | [
"Ba",
"Bi"
] |
mp-755625 | mp-755625 | LiVNiO4 | # generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16369791
_cell_length_b 6.26506000
_cell_length_c 5.16369680
_cell_angle_alpha 90.00000000
_cell_angle_beta 66.48099872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVNiO4
_chemical_formula_sum 'Li2 V2 Ni2 O8'
_cell_volume 153.17289769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33551400 0.75000000 0.33551400 1
Li Li1 1 0.66448600 0.25000000 0.66448600 1
V V2 1 0.35274400 0.25000000 0.35274400 1
V V3 1 0.64725600 0.75000000 0.64725600 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.23713800 0.02819300 0.23713800 1
O O7 1 0.23713800 0.47180700 0.23713800 1
O O8 1 0.76286200 0.97180700 0.76286200 1
O O9 1 0.76286200 0.52819300 0.76286200 1
O O10 1 0.72800600 0.25000000 0.23456500 1
O O11 1 0.76543500 0.75000000 0.27199500 1
O O12 1 0.23456500 0.25000000 0.72800600 1
O O13 1 0.27199500 0.75000000 0.76543500 1
| # generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66100841
_cell_length_b 8.63759603
_cell_length_c 6.26506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVNiO4
_chemical_formula_sum 'Li4 V4 Ni4 O16'
_cell_volume 306.34579522
_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 0.33551400 0.75000000 1.0
Li Li1 1 0.00000000 0.66448600 0.25000000 1.0
Li Li2 1 0.50000000 0.83551400 0.75000000 1.0
Li Li3 1 0.50000000 0.16448600 0.25000000 1.0
V V4 1 0.00000000 0.35274400 0.25000000 1.0
V V5 1 0.00000000 0.64725600 0.75000000 1.0
V V6 1 0.50000000 0.85274400 0.25000000 1.0
V V7 1 0.50000000 0.14725600 0.75000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.00000000 0.23713800 0.02819300 1.0
O O13 1 0.00000000 0.23713800 0.47180700 1.0
O O14 1 0.00000000 0.76286200 0.97180700 1.0
O O15 1 0.00000000 0.76286200 0.52819300 1.0
O O16 1 0.75327950 0.48128550 0.25000000 1.0
O O17 1 0.75327950 0.51871450 0.75000000 1.0
O O18 1 0.24672050 0.48128550 0.25000000 1.0
O O19 1 0.24672050 0.51871450 0.75000000 1.0
O O20 1 0.50000000 0.73713800 0.02819300 1.0
O O21 1 0.50000000 0.73713800 0.47180700 1.0
O O22 1 0.50000000 0.26286200 0.97180700 1.0
O O23 1 0.50000000 0.26286200 0.52819300 1.0
O O24 1 0.25327950 0.98128550 0.25000000 1.0
O O25 1 0.25327950 0.01871450 0.75000000 1.0
O O26 1 0.74672050 0.98128550 0.25000000 1.0
O O27 1 0.74672050 0.01871450 0.75000000 1.0
| [
[
0.3632599939539206,
3.146166495676126,
4.6987950000000005
],
[
2.739848307503809,
1.5885705727890123,
1.5662650000000002
],
[
0.48773446789840397,
3.064586975986472,
1.5662650000000002
],
[
2.6153738335593255,
1.6701500924786665,
4.6987950000000005
],
... | [
[
5.16369791,
0,
3.1618530586226887e-16
],
[
-2.0605896085422706,
4.734737068465138,
3.161852378943715e-16
],
[
0,
0,
6.26506
]
] | [
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.103868 | 3.1863 | 0.008292 | 63 | 63 | [
"Li",
"Ni",
"O",
"V"
] |
mp-13200 | mp-13200 | LuCuSn | # generated using pymatgen
data_LuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49329198
_cell_length_b 4.49329198
_cell_length_c 7.12157500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999976
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuSn
_chemical_formula_sum 'Lu2 Cu2 Sn2'
_cell_volume 124.51909825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.49751300 1
Lu Lu1 1 0.00000000 0.00000000 0.99751300 1
Cu Cu2 1 0.33333300 0.66666700 0.32590000 1
Cu Cu3 1 0.66666700 0.33333300 0.82590000 1
Sn Sn4 1 0.66666700 0.33333300 0.22914700 1
Sn Sn5 1 0.33333300 0.66666700 0.72914700 1
| # generated using pymatgen
data_LuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49329198
_cell_length_b 4.49329198
_cell_length_c 7.12157500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuSn
_chemical_formula_sum 'Lu2 Cu2 Sn2'
_cell_volume 124.51909774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.49751300 1.0
Lu Lu1 1 0.00000000 0.00000000 0.99751300 1.0
Cu Cu2 1 0.33333333 0.66666667 0.32590000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.82590000 1.0
Sn Sn4 1 0.66666667 0.33333333 0.22914700 1.0
Sn Sn5 1 0.33333333 0.66666667 0.72914700 1.0
| [
[
0,
0,
3.578498857025
],
[
0,
0,
0.01771135702500012
],
[
2.24664599814993,
1.2971016655318388,
4.8006537075
],
[
1.11935076016108e-15,
2.594203331063677,
1.2398662075
],
[
1.11935076016108e-15,
2.594203331063677,
5.489687453475001
],
... | [
[
4.4932919962998605,
0,
1.27284602917636e-15
],
[
-2.24664599814993,
3.891304996595516,
2.7513478204707366e-16
],
[
0,
0,
7.121575
]
] | [
71,
71,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.562777 | 0 | 0 | 186 | 186 | [
"Lu",
"Cu",
"Sn"
] |
mp-5456 | mp-5456 | Sr2CuO3 | # generated using pymatgen
data_Sr2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88268143
_cell_length_b 6.88268143
_cell_length_c 6.88268143
_cell_angle_alpha 150.12120835
_cell_angle_beta 146.44700263
_cell_angle_gamma 45.53638811
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuO3
_chemical_formula_sum 'Sr2 Cu1 O3'
_cell_volume 89.48166978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14678200 0.64678200 0.50000000 1
Sr Sr1 1 0.85321800 0.35321800 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.34529200 0.84529200 0.50000000 1
O O5 1 0.65470800 0.15470800 0.50000000 1
| # generated using pymatgen
data_Sr2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54867200
_cell_length_b 3.97322200
_cell_length_c 12.69274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuO3
_chemical_formula_sum 'Sr4 Cu2 O6'
_cell_volume 178.96333948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.35321800 1.0
Sr Sr1 1 0.50000000 0.00000000 0.14678200 1.0
Sr Sr2 1 0.50000000 0.00000000 0.85321800 1.0
Sr Sr3 1 0.00000000 0.50000000 0.64678200 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.15470800 1.0
O O8 1 0.50000000 0.00000000 0.34529200 1.0
O O9 1 0.50000000 0.50000000 0.50000000 1.0
O O10 1 0.50000000 0.00000000 0.65470800 1.0
O O11 1 0.00000000 0.50000000 0.84529200 1.0
| [
[
0.9500092702422032,
3.235221010192508,
3.5605431529684357
],
[
2.172722584054861,
0.5565660948527539,
1.2604733355988602
],
[
-0.15299582986889712,
1.8958935525226306,
-0.5734136184320673
],
[
0,
0,
0
],
[
0.33011576984569246,
2.4825133519699... | [
[
3.4287235140348593,
0,
-0.9148377045685702
],
[
-0.30599165973779435,
3.791787105045261,
-1.1468272368641348
],
[
0,
0,
6.882681430000001
]
] | [
38,
38,
29,
8,
8,
8
] | [
1,
1,
1
] | -2.436814 | 0 | 0 | 71 | 71 | [
"Sr",
"Cu",
"O"
] |
mp-866165 | mp-866165 | YMgRh2 | # generated using pymatgen
data_YMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66418805
_cell_length_b 4.66418805
_cell_length_c 4.66418805
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgRh2
_chemical_formula_sum 'Y1 Mg1 Rh2'
_cell_volume 71.74855491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59615800
_cell_length_b 6.59615800
_cell_length_c 6.59615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgRh2
_chemical_formula_sum 'Y4 Mg4 Rh8'
_cell_volume 286.99421936
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.692870226218535,
1.9041467978144788,
4.66418805
],
[
4.039305339327802,
2.8562201967217176,
6.996282075
],
[
1.3464351131092673,
0.9520733989072387,
2.3320940249999995
]
] | [
[
4.039305339327803,
0,
2.3320940250000004
],
[
1.3464351131092667,
3.8082935956289568,
2.332094025
],
[
0,
0,
4.664188049999999
]
] | [
39,
12,
45,
45
] | [
1,
1,
1
] | -0.686742 | 0 | 0 | 225 | 225 | [
"Y",
"Mg",
"Rh"
] |
mp-1173110 | mp-1173110 | Tb2EuS4 | # generated using pymatgen
data_Tb2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32514086
_cell_length_b 7.32514086
_cell_length_c 7.32514086
_cell_angle_alpha 109.31691474
_cell_angle_beta 109.31691474
_cell_angle_gamma 109.78027517
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2EuS4
_chemical_formula_sum 'Tb4 Eu2 S8'
_cell_volume 302.56352249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49945100 0.87500000 0.12445100 1
Tb Tb1 1 0.12500000 0.24945100 0.62445100 1
Tb Tb2 1 0.75054900 0.37500000 0.87554900 1
Tb Tb3 1 0.62500000 0.50054900 0.37554900 1
Eu Eu4 1 0.25000000 0.75000000 0.50000000 1
Eu Eu5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.01416500 0.61406200 0.74801600 1
S S7 1 0.51614900 0.61604600 0.75198400 1
S S8 1 0.23583500 0.48385100 0.09989700 1
S S9 1 0.38593800 0.13395400 0.40010300 1
S S10 1 0.86406200 0.76416500 0.24801600 1
S S11 1 0.38395400 0.13593800 0.90010300 1
S S12 1 0.73385100 0.98583500 0.59989700 1
S S13 1 0.86604600 0.26614900 0.25198400 1
| # generated using pymatgen
data_Tb2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47444400
_cell_length_b 8.47444400
_cell_length_c 8.42605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2EuS4
_chemical_formula_sum 'Tb8 Eu4 S16'
_cell_volume 605.12704477
_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 0.87445100 0.75000000 0.37500000 1.0
Tb Tb1 1 0.25000000 0.62554900 0.12500000 1.0
Tb Tb2 1 0.62554900 0.75000000 0.87500000 1.0
Tb Tb3 1 0.25000000 0.87445100 0.62500000 1.0
Tb Tb4 1 0.37445100 0.25000000 0.87500000 1.0
Tb Tb5 1 0.75000000 0.12554900 0.62500000 1.0
Tb Tb6 1 0.12554900 0.25000000 0.37500000 1.0
Tb Tb7 1 0.75000000 0.37445100 0.12500000 1.0
Eu Eu8 1 0.50000000 0.00000000 0.25000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu10 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu11 1 0.50000000 0.50000000 0.50000000 1.0
S S12 1 0.07405950 0.32604350 0.05989450 1.0
S S13 1 0.32604350 0.57405950 0.80989450 1.0
S S14 1 0.92594050 0.82604350 0.69010550 1.0
S S15 1 0.32604350 0.92594050 0.94010550 1.0
S S16 1 0.17395650 0.92594050 0.30989450 1.0
S S17 1 0.57405950 0.67395650 0.19010550 1.0
S S18 1 0.17395650 0.57405950 0.44010550 1.0
S S19 1 0.42594050 0.17395650 0.55989450 1.0
S S20 1 0.57405950 0.82604350 0.55989450 1.0
S S21 1 0.82604350 0.07405950 0.30989450 1.0
S S22 1 0.42594050 0.32604350 0.19010550 1.0
S S23 1 0.82604350 0.42594050 0.44010550 1.0
S S24 1 0.67395650 0.42594050 0.80989450 1.0
S S25 1 0.07405950 0.17395650 0.69010550 1.0
S S26 1 0.67395650 0.07405950 0.94010550 1.0
S S27 1 0.92594050 0.67395650 0.05989450 1.0
| [
[
3.473133460536297,
4.484645993879234,
-1.2351781906395374
],
[
0.4482135185638285,
3.7344713618624774,
1.207265799017573
],
[
-0.8561066659467441,
2.984296729845722,
4.869836228998853
],
[
3.8871065066706656,
0.7468942723724961,
0.004286880485231626
],... | [
[
6.912759871201905,
0,
-2.4231053587819633
],
[
-3.4365864612898815,
5.975154178979963,
-2.478930142286976
],
[
0,
0,
7.32514086
]
] | [
65,
65,
65,
65,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.367297 | 0.455 | 0.012624 | 122 | 122 | [
"Eu",
"S",
"Tb"
] |
mp-1225381 | mp-1225381 | ErZr | # generated using pymatgen
data_ErZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39865649
_cell_length_b 3.39865649
_cell_length_c 5.33885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000953
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZr
_chemical_formula_sum 'Er1 Zr1'
_cell_volume 53.40634443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_ErZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39865649
_cell_length_b 3.39865649
_cell_length_c 5.33885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZr
_chemical_formula_sum 'Er1 Zr1'
_cell_volume 53.40634958
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
-8.514196754225233e-17,
1.9622153336009147,
2.6694250000000004
],
[
1.6993280002187288,
0.9811076668004575,
5.338850000000001
]
] | [
[
3.3986560004374575,
0,
9.627608885101562e-16
],
[
-1.6993280002187292,
2.943323000401372,
2.0810768959399392e-16
],
[
0,
0,
5.33885
]
] | [
68,
40
] | [
1,
1,
1
] | 0.075232 | 0 | 0.075232 | 187 | 187 | [
"Er",
"Zr"
] |
mp-1188926 | mp-1188926 | Sc3As2 | # generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88764500
_cell_length_b 7.13451500
_cell_length_c 14.84566900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3As2
_chemical_formula_sum 'Sc12 As8'
_cell_volume 411.76632766
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.00098600 0.39599000 1
Sc Sc1 1 0.25000000 0.50098600 0.10401000 1
Sc Sc2 1 0.75000000 0.99901400 0.60401000 1
Sc Sc3 1 0.75000000 0.49901400 0.89599000 1
Sc Sc4 1 0.25000000 0.16951700 0.77633900 1
Sc Sc5 1 0.25000000 0.66951700 0.72366100 1
Sc Sc6 1 0.75000000 0.83048300 0.22366100 1
Sc Sc7 1 0.75000000 0.33048300 0.27633900 1
Sc Sc8 1 0.25000000 0.36509900 0.56950000 1
Sc Sc9 1 0.25000000 0.86509900 0.93050000 1
Sc Sc10 1 0.75000000 0.63490100 0.43050000 1
Sc Sc11 1 0.75000000 0.13490100 0.06950000 1
As As12 1 0.25000000 0.11555700 0.20589400 1
As As13 1 0.25000000 0.61555700 0.29410600 1
As As14 1 0.75000000 0.88444300 0.79410600 1
As As15 1 0.75000000 0.38444300 0.70589400 1
As As16 1 0.25000000 0.25612000 0.95696100 1
As As17 1 0.25000000 0.75612000 0.54303900 1
As As18 1 0.75000000 0.74388000 0.04303900 1
As As19 1 0.75000000 0.24388000 0.45696100 1
| # generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88764500
_cell_length_b 7.13451500
_cell_length_c 14.84566900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3As2
_chemical_formula_sum 'Sc12 As8'
_cell_volume 411.76632766
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.50098600 0.89599000 1.0
Sc Sc1 1 0.25000000 0.00098600 0.60401000 1.0
Sc Sc2 1 0.75000000 0.49901400 0.10401000 1.0
Sc Sc3 1 0.75000000 0.99901400 0.39599000 1.0
Sc Sc4 1 0.25000000 0.66951700 0.27633900 1.0
Sc Sc5 1 0.25000000 0.16951700 0.22366100 1.0
Sc Sc6 1 0.75000000 0.33048300 0.72366100 1.0
Sc Sc7 1 0.75000000 0.83048300 0.77633900 1.0
Sc Sc8 1 0.25000000 0.86509900 0.06950000 1.0
Sc Sc9 1 0.25000000 0.36509900 0.43050000 1.0
Sc Sc10 1 0.75000000 0.13490100 0.93050000 1.0
Sc Sc11 1 0.75000000 0.63490100 0.56950000 1.0
As As12 1 0.25000000 0.61555700 0.70589400 1.0
As As13 1 0.25000000 0.11555700 0.79410600 1.0
As As14 1 0.75000000 0.38444300 0.29410600 1.0
As As15 1 0.75000000 0.88444300 0.20589400 1.0
As As16 1 0.25000000 0.75612000 0.45696100 1.0
As As17 1 0.25000000 0.25612000 0.04303900 1.0
As As18 1 0.75000000 0.24388000 0.54303900 1.0
As As19 1 0.75000000 0.74388000 0.95696100 1.0
| [
[
0.97191125,
0.00703463179,
5.8787364673099995
],
[
0.9719112499999998,
3.5742921317900005,
1.5440980326900002
],
[
2.91573375,
7.12748036821,
8.96693253269
],
[
2.9157337500000002,
3.5602228682100003,
13.301570967309999
],
[
0.9719112499999999,
... | [
[
3.887645,
0,
2.380496002735606e-16
],
[
-4.3686304791093895e-16,
7.134515,
4.3686304791093895e-16
],
[
0,
0,
14.845669
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.166089 | 0 | 0 | 62 | 62 | [
"As",
"Sc"
] |
mp-755105 | mp-755105 | Mn6O11F | # generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39327407
_cell_length_b 5.39327407
_cell_length_c 7.08658514
_cell_angle_alpha 71.96284477
_cell_angle_beta 71.96284477
_cell_angle_gamma 71.67763793
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn6 O11 F1'
_cell_volume 180.84433893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33221700 0.33221700 0.16563700 1
Mn Mn1 1 0.34445900 0.34445900 0.66763200 1
Mn Mn2 1 0.66225200 0.66225200 0.33100700 1
Mn Mn3 1 0.66890000 0.66890000 0.83821300 1
Mn Mn4 1 0.99379500 0.99379500 0.48858700 1
Mn Mn5 1 0.99930400 0.99930400 0.00980600 1
O O6 1 0.97168800 0.35959300 0.33584100 1
O O7 1 0.63943300 0.02942400 0.66548600 1
O O8 1 0.43469900 0.43469900 0.37139400 1
O O9 1 0.76837700 0.76837700 0.03894900 1
O O10 1 0.89414000 0.89414000 0.29773700 1
O O11 1 0.56769100 0.56769100 0.62913900 1
O O12 1 0.23275900 0.23275900 0.96165200 1
O O13 1 0.69431200 0.30429000 0.99896900 1
O O14 1 0.02942400 0.63943300 0.66548600 1
O O15 1 0.35959300 0.97168800 0.33584100 1
O O16 1 0.30429000 0.69431200 0.99896900 1
F F17 1 0.10266800 0.10266800 0.69965600 1
| # generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74430200
_cell_length_b 6.31560000
_cell_length_c 7.08658514
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.45446836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn12 O22 F2'
_cell_volume 361.68867760
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16778300 0.50000000 0.16563700 1.0
Mn Mn1 1 0.15554100 0.50000000 0.66763200 1.0
Mn Mn2 1 0.83774800 0.50000000 0.33100700 1.0
Mn Mn3 1 0.83110000 0.50000000 0.83821300 1.0
Mn Mn4 1 0.50620500 0.50000000 0.48858700 1.0
Mn Mn5 1 0.50069600 0.50000000 0.00980600 1.0
Mn Mn6 1 0.66778300 0.00000000 0.16563700 1.0
Mn Mn7 1 0.65554100 0.00000000 0.66763200 1.0
Mn Mn8 1 0.33774800 0.00000000 0.33100700 1.0
Mn Mn9 1 0.33110000 0.00000000 0.83821300 1.0
Mn Mn10 1 0.00620500 0.00000000 0.48858700 1.0
Mn Mn11 1 0.00069600 0.00000000 0.00980600 1.0
O O12 1 0.83435950 0.19395250 0.33584100 1.0
O O13 1 0.16557150 0.19499550 0.66548600 1.0
O O14 1 0.06530100 0.50000000 0.37139400 1.0
O O15 1 0.73162300 0.50000000 0.03894900 1.0
O O16 1 0.60586000 0.50000000 0.29773700 1.0
O O17 1 0.93230900 0.50000000 0.62913900 1.0
O O18 1 0.26724100 0.50000000 0.96165200 1.0
O O19 1 0.00069900 0.30498900 0.99896900 1.0
O O20 1 0.16557150 0.80500450 0.66548600 1.0
O O21 1 0.83435950 0.80604750 0.33584100 1.0
O O22 1 0.00069900 0.69501100 0.99896900 1.0
O O23 1 0.33435950 0.69395250 0.33584100 1.0
O O24 1 0.66557150 0.69499550 0.66548600 1.0
O O25 1 0.56530100 0.00000000 0.37139400 1.0
O O26 1 0.23162300 0.00000000 0.03894900 1.0
O O27 1 0.10586000 0.00000000 0.29773700 1.0
O O28 1 0.43230900 0.00000000 0.62913900 1.0
O O29 1 0.76724100 0.00000000 0.96165200 1.0
O O30 1 0.50069900 0.80498900 0.99896900 1.0
O O31 1 0.66557150 0.30500450 0.66548600 1.0
O O32 1 0.33435950 0.30604750 0.33584100 1.0
O O33 1 0.50069900 0.19501100 0.99896900 1.0
F F34 1 0.39733200 0.50000000 0.69965600 1.0
F F35 1 0.89733200 0.00000000 0.69965600 1.0
| [
[
4.252112369081866,
3.3230437602849037,
8.143098524020598
],
[
4.174161358615441,
3.262124716653353,
4.544781424023664
],
[
2.1506124720645206,
1.680712722469284,
5.868913137441035
],
[
2.10828129108259,
1.6476307258949865,
2.2523511226294124
],
[
... | [
[
5.128226602756437,
0,
1.6699392518638378
],
[
1.2392795617938213,
4.976232938372052,
1.6699392518638374
],
[
0,
0,
7.08658514
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.855148 | 0 | 0.047556 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-1180531 | mp-1180531 | Mn2NiO4 | # generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21125452
_cell_length_b 6.21125452
_cell_length_c 6.21125452
_cell_angle_alpha 124.53740183
_cell_angle_beta 123.42634800
_cell_angle_gamma 83.23434745
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NiO4
_chemical_formula_sum 'Mn4 Ni2 O8'
_cell_volume 158.01464713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1
Ni Ni4 1 0.88039200 0.13039200 0.75000000 1
Ni Ni5 1 0.11960800 0.86960800 0.25000000 1
O O6 1 0.72520500 0.74876600 0.97643900 1
O O7 1 0.74905600 0.27036300 0.02130700 1
O O8 1 0.72767300 0.25123400 0.47643900 1
O O9 1 0.74905600 0.72774900 0.47869300 1
O O10 1 0.27232700 0.74876600 0.52356100 1
O O11 1 0.25094400 0.27225100 0.52130700 1
O O12 1 0.27479500 0.25123400 0.02356100 1
O O13 1 0.25094400 0.72963700 0.97869300 1
| # generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78051200
_cell_length_b 5.88685000
_cell_length_c 9.28705599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NiO4
_chemical_formula_sum 'Mn8 Ni4 O16'
_cell_volume 316.02929366
_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 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.25000000 0.36960800 1.0
Ni Ni9 1 0.00000000 0.25000000 0.13039200 1.0
Ni Ni10 1 0.00000000 0.75000000 0.86960800 1.0
Ni Ni11 1 0.50000000 0.75000000 0.63039200 1.0
O O12 1 0.00000000 0.97643900 0.25123400 1.0
O O13 1 0.72869300 0.75000000 0.00094400 1.0
O O14 1 0.50000000 0.97643900 0.24876600 1.0
O O15 1 0.27130700 0.75000000 0.00094400 1.0
O O16 1 0.00000000 0.52356100 0.25123400 1.0
O O17 1 0.22869300 0.75000000 0.49905600 1.0
O O18 1 0.50000000 0.52356100 0.24876600 1.0
O O19 1 0.77130700 0.75000000 0.49905600 1.0
O O20 1 0.50000000 0.47643900 0.75123400 1.0
O O21 1 0.22869300 0.25000000 0.50094400 1.0
O O22 1 0.00000000 0.47643900 0.74876600 1.0
O O23 1 0.77130700 0.25000000 0.50094400 1.0
O O24 1 0.50000000 0.02356100 0.75123400 1.0
O O25 1 0.72869300 0.25000000 0.99905600 1.0
O O26 1 0.00000000 0.02356100 0.74876600 1.0
O O27 1 0.27130700 0.25000000 0.99905600 1.0
| [
[
1.8249965307816027,
2.4860505982013703,
-2.7397573871314624
],
[
1.8249965307816027,
2.4860505982013703,
0.36586987286853745
],
[
4.383276463197521,
2.4860505982013703,
-0.9790403555068123
],
[
2.5582799324159176,
2.9543570498357546e-17,
4.86634429162464... | [
[
5.116559864831836,
0,
-2.6898204567507
],
[
-1.4665668032686305,
4.972101196402741,
-2.789694317512225
],
[
0,
0,
6.21125452
]
] | [
25,
25,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.718795 | 0.88 | 0.068175 | 74 | 74 | [
"Mn",
"Ni",
"O"
] |
mp-11438 | mp-11438 | Sc(GaFe)6 | # generated using pymatgen
data_Sc(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51835948
_cell_length_b 6.51835948
_cell_length_c 6.51835948
_cell_angle_alpha 134.95796676
_cell_angle_beta 99.40436309
_cell_angle_gamma 97.47023178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(GaFe)6
_chemical_formula_sum 'Sc1 Ga6 Fe6'
_cell_volume 181.00246205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.32655400 0.00000000 0.32655400 1
Ga Ga2 1 0.34061000 0.34061000 0.00000000 1
Ga Ga3 1 0.65939000 0.65939000 0.00000000 1
Ga Ga4 1 0.82336200 0.32336200 0.50000000 1
Ga Ga5 1 0.17663800 0.67663800 0.50000000 1
Ga Ga6 1 0.67344600 0.00000000 0.67344600 1
Fe Fe7 1 0.75627600 0.50000000 0.25627600 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1
Fe Fe10 1 0.50000000 0.00000000 0.00000000 1
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1
Fe Fe12 1 0.24372400 0.50000000 0.74372400 1
| # generated using pymatgen
data_Sc(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99335400
_cell_length_b 8.43163801
_cell_length_c 8.59825201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(GaFe)6
_chemical_formula_sum 'Sc2 Ga12 Fe12'
_cell_volume 362.00492495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.82655400 0.50000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.34061000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.65939000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.82336200 1.0
Ga Ga6 1 0.50000000 0.00000000 0.17663800 1.0
Ga Ga7 1 0.50000000 0.17344600 0.50000000 1.0
Ga Ga8 1 0.00000000 0.32655400 0.00000000 1.0
Ga Ga9 1 0.50000000 0.50000000 0.84061000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.15939000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.32336200 1.0
Ga Ga12 1 0.00000000 0.50000000 0.67663800 1.0
Ga Ga13 1 0.00000000 0.67344600 0.00000000 1.0
Fe Fe14 1 0.00000000 0.25627600 0.50000000 1.0
Fe Fe15 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe16 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe18 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.00000000 0.74372400 0.50000000 1.0
Fe Fe20 1 0.50000000 0.75627600 0.00000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe24 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe25 1 0.50000000 0.24372400 0.00000000 1.0
| [
[
0,
0,
0
],
[
0.7383892021653571,
1.9658913009534447,
4.7375780834388355
],
[
3.062065790220258,
3.9696009386983215,
5.6519010631697135
],
[
3.811645512564402,
2.0505099800270483,
3.844131365018321
],
[
1.8909313315328269,
1.063380352461812,
... | [
[
4.6125563263784395,
0,
1.9125659064345142
],
[
2.2611549764062207,
6.02011091872537,
1.065107041298117
],
[
0,
0,
6.518359480455404
]
] | [
21,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.320026 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"Sc"
] |
mp-28070 | mp-28070 | Rb2TeI6 | # generated using pymatgen
data_Rb2TeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25024100
_cell_length_b 8.25024100
_cell_length_c 12.41227600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TeI6
_chemical_formula_sum 'Rb4 Te2 I12'
_cell_volume 844.85989339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.25000000 1
Rb Rb1 1 0.50000000 0.00000000 0.25000000 1
Rb Rb2 1 0.00000000 0.50000000 0.75000000 1
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.50000000 0.50000000 0.50000000 1
I I6 1 0.00000000 0.00000000 0.24004500 1
I I7 1 0.50000000 0.50000000 0.25995400 1
I I8 1 0.00000000 0.00000000 0.75995400 1
I I9 1 0.50000000 0.50000000 0.74004600 1
I I10 1 0.20183300 0.29904400 0.00000000 1
I I11 1 0.70095600 0.20183300 0.00000000 1
I I12 1 0.29904400 0.79816700 0.00000000 1
I I13 1 0.70183300 0.20095600 0.50000000 1
I I14 1 0.29816700 0.79904400 0.50000000 1
I I15 1 0.79816700 0.70095600 0.00000000 1
I I16 1 0.79904400 0.70183300 0.50000000 1
I I17 1 0.20095600 0.29816700 0.50000000 1
| # generated using pymatgen
data_Rb2TeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25024100
_cell_length_b 8.25024100
_cell_length_c 12.41227600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TeI6
_chemical_formula_sum 'Rb4 Te2 I12'
_cell_volume 844.85989339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
I I6 1 0.00000000 0.00000000 0.24004500 1.0
I I7 1 0.50000000 0.50000000 0.25995500 1.0
I I8 1 0.00000000 0.00000000 0.75995500 1.0
I I9 1 0.50000000 0.50000000 0.74004500 1.0
I I10 1 0.20183300 0.29904400 0.00000000 1.0
I I11 1 0.70095600 0.20183300 0.00000000 1.0
I I12 1 0.29904400 0.79816700 0.00000000 1.0
I I13 1 0.70183300 0.20095600 0.50000000 1.0
I I14 1 0.29816700 0.79904400 0.50000000 1.0
I I15 1 0.79816700 0.70095600 0.00000000 1.0
I I16 1 0.79904400 0.70183300 0.50000000 1.0
I I17 1 0.20095600 0.29816700 0.50000000 1.0
| [
[
-2.5259078082110647e-16,
4.1251205,
3.1030690000000005
],
[
4.1251205,
0,
3.1030690000000005
],
[
-2.5259078082110647e-16,
4.1251205,
9.309207
],
[
4.1251205,
0,
9.309207
],
[
0,
0,
0
],
[
4.1251205,
4.1251205,
6.206138000... | [
[
8.250241,
0,
5.051815616422129e-16
],
[
-5.051815616422129e-16,
8.250241,
5.051815616422129e-16
],
[
0,
0,
12.412276
]
] | [
37,
37,
37,
37,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.029658 | 1.749 | 0 | 128 | 128 | [
"I",
"Rb",
"Te"
] |
mp-1218367 | mp-1218367 | Sr3CaS4 | # generated using pymatgen
data_Sr3CaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32662162
_cell_length_b 7.32662162
_cell_length_c 4.23040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.45509014
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaS4
_chemical_formula_sum 'Sr3 Ca1 S4'
_cell_volume 214.11944649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.24536300 0.75463700 0.00000000 1
S S5 1 0.75463700 0.24536300 0.00000000 1
S S6 1 0.75915300 0.75915300 0.50000000 1
S S7 1 0.24084700 0.24084700 0.50000000 1
| # generated using pymatgen
data_Sr3CaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46173800
_cell_length_b 11.96313201
_cell_length_c 4.23040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaS4
_chemical_formula_sum 'Sr6 Ca2 S8'
_cell_volume 428.23889342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.50000000 1.0
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.50000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.50000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca6 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.00000000 1.0
S S8 1 0.50000000 0.25463700 0.00000000 1.0
S S9 1 0.50000000 0.74536300 0.00000000 1.0
S S10 1 0.75915300 0.00000000 0.50000000 1.0
S S11 1 0.24084700 0.00000000 0.50000000 1.0
S S12 1 0.00000000 0.75463700 0.00000000 1.0
S S13 1 0.00000000 0.24536300 0.00000000 1.0
S S14 1 0.25915300 0.50000000 0.50000000 1.0
S S15 1 0.74084700 0.50000000 0.50000000 1.0
| [
[
2.115201,
3.4541461945049203,
6.106490414903583
],
[
2.115201,
0,
3.66331081
],
[
-2.1150545404437305e-16,
3.4541461945049203,
2.4431796049035825
],
[
0,
0,
0
],
[
-3.192196826473671e-16,
5.21325304356522,
-0.043830443892630494
],
[
... | [
[
4.230402,
0,
2.5903741342032806e-16
],
[
-4.2301090808874615e-16,
6.908292389009841,
-2.440262410192835
],
[
0,
0,
7.32662162
]
] | [
38,
38,
38,
20,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.383027 | 2.4565 | 0.013251 | 65 | 65 | [
"Ca",
"S",
"Sr"
] |
mp-4628 | mp-4628 | ZrSiSe | # generated using pymatgen
data_ZrSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61677000
_cell_length_b 3.61677000
_cell_length_c 8.67605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiSe
_chemical_formula_sum 'Zr2 Si2 Se2'
_cell_volume 113.49162897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.75079100 1
Zr Zr1 1 0.50000000 0.00000000 0.24920900 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50000000 0.00000000 0.62764700 1
Se Se5 1 0.00000000 0.50000000 0.37235300 1
| # generated using pymatgen
data_ZrSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61677000
_cell_length_b 3.61677000
_cell_length_c 8.67605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiSe
_chemical_formula_sum 'Zr2 Si2 Se2'
_cell_volume 113.49162897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.75079100 1.0
Zr Zr1 1 0.50000000 0.00000000 0.24920900 1.0
Si Si2 1 0.00000000 0.00000000 0.00000000 1.0
Si Si3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50000000 0.00000000 0.62764700 1.0
Se Se5 1 0.00000000 0.50000000 0.37235300 1.0
| [
[
-1.1073164509380431e-16,
1.808385,
6.51390025555
],
[
1.808385,
0,
2.16214974445
],
[
0,
0,
0
],
[
1.808385,
1.808385,
2.2146329018760863e-16
],
[
1.808385,
0,
5.44549675435
],
[
-1.1073164509380431e-16,
1.808385,
3.230553... | [
[
3.61677,
0,
2.2146329018760863e-16
],
[
-2.2146329018760863e-16,
3.61677,
2.2146329018760863e-16
],
[
0,
0,
8.67605
]
] | [
40,
40,
14,
14,
34,
34
] | [
1,
1,
1
] | -1.209889 | 0.0052 | 0 | 129 | 129 | [
"Zr",
"Si",
"Se"
] |
mp-637614 | mp-637614 | Zn3(InS3)2 | # generated using pymatgen
data_Zn3(InS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90620049
_cell_length_b 3.90620049
_cell_length_c 18.78408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3(InS3)2
_chemical_formula_sum 'Zn3 In2 S6'
_cell_volume 248.21599853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.79773900 1
Zn Zn1 1 0.66666700 0.33333300 0.62630900 1
Zn Zn2 1 0.33333300 0.66666700 0.22437800 1
In In3 1 0.00000000 0.00000000 0.42161000 1
In In4 1 0.66666700 0.33333300 0.04797100 1
S S5 1 0.66666700 0.33333300 0.83499700 1
S S6 1 0.33333300 0.66666700 0.66079800 1
S S7 1 0.66666700 0.33333300 0.18143100 1
S S8 1 0.33333300 0.66666700 0.34398000 1
S S9 1 0.33333300 0.66666700 0.99310400 1
S S10 1 0.66666700 0.33333300 0.49208300 1
| # generated using pymatgen
data_Zn3(InS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90620049
_cell_length_b 3.90620049
_cell_length_c 18.78408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3(InS3)2
_chemical_formula_sum 'Zn3 In2 S6'
_cell_volume 248.21601915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.79773900 1.0
Zn Zn1 1 0.66666667 0.33333333 0.62630900 1.0
Zn Zn2 1 0.33333333 0.66666667 0.22437800 1.0
In In3 1 0.00000000 0.00000000 0.42161000 1.0
In In4 1 0.66666667 0.33333333 0.04797100 1.0
S S5 1 0.66666667 0.33333333 0.83499700 1.0
S S6 1 0.33333333 0.66666667 0.66079800 1.0
S S7 1 0.66666667 0.33333333 0.18143100 1.0
S S8 1 0.33333333 0.66666667 0.34398000 1.0
S S9 1 0.33333333 0.66666667 0.99310400 1.0
S S10 1 0.66666667 0.33333333 0.49208300 1.0
| [
[
1.9530999990892335,
1.1276229995306188,
3.7992884229680035
],
[
6.643981660795582e-16,
2.255245999061238,
7.019444628808
],
[
1.9530999990892335,
1.1276229995306188,
14.569351902736003
],
[
0,
0,
10.86452865832
],
[
6.643981660795582e-16,
2.2... | [
[
3.906199998178466,
0,
1.1065364015836283e-15
],
[
-1.953099999089233,
3.3828689985918574,
2.391857963453161e-16
],
[
0,
0,
18.784088
]
] | [
30,
30,
30,
49,
49,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.892941 | 0.007 | 0.07165 | 156 | 156 | [
"Zn",
"In",
"S"
] |
mp-1215744 | mp-1215744 | YbGaCoO4 | # generated using pymatgen
data_YbGaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44185870
_cell_length_b 8.44185870
_cell_length_c 8.44185867
_cell_angle_alpha 23.72540565
_cell_angle_beta 23.72540565
_cell_angle_gamma 23.72540526
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGaCoO4
_chemical_formula_sum 'Yb1 Ga1 Co1 O4'
_cell_volume 85.54985438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99876700 0.99876700 0.99876700 1
Ga Ga1 1 0.78530800 0.78530800 0.78530800 1
Co Co2 1 0.21370000 0.21370000 0.21370000 1
O O3 1 0.71232800 0.71232800 0.71232800 1
O O4 1 0.28483700 0.28483700 0.28483700 1
O O5 1 0.86717100 0.86717100 0.86717100 1
O O6 1 0.13308800 0.13308800 0.13308800 1
| # generated using pymatgen
data_YbGaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47073802
_cell_length_b 3.47073802
_cell_length_c 24.60176286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGaCoO4
_chemical_formula_sum 'Yb3 Ga3 Co3 O12'
_cell_volume 256.64956194
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00123300 1.0
Yb Yb1 1 0.66666667 0.33333333 0.33456633 1.0
Yb Yb2 1 0.33333333 0.66666667 0.66789967 1.0
Ga Ga3 1 0.00000000 0.00000000 0.21469200 1.0
Ga Ga4 1 0.66666667 0.33333333 0.54802533 1.0
Ga Ga5 1 0.33333333 0.66666667 0.88135867 1.0
Co Co6 1 0.66666667 0.33333333 0.11963333 1.0
Co Co7 1 0.33333333 0.66666667 0.45296667 1.0
Co Co8 1 0.00000000 0.00000000 0.78630000 1.0
O O9 1 0.00000000 0.00000000 0.28767200 1.0
O O10 1 0.66666667 0.33333333 0.04849633 1.0
O O11 1 0.00000000 0.00000000 0.13282900 1.0
O O12 1 0.66666667 0.33333333 0.20024533 1.0
O O13 1 0.66666667 0.33333333 0.62100533 1.0
O O14 1 0.33333333 0.66666667 0.38182967 1.0
O O15 1 0.66666667 0.33333333 0.46616233 1.0
O O16 1 0.33333333 0.66666667 0.53357867 1.0
O O17 1 0.33333333 0.66666667 0.95433867 1.0
O O18 1 0.00000000 0.00000000 0.71516300 1.0
O O19 1 0.33333333 0.66666667 0.79949567 1.0
O O20 1 0.00000000 0.00000000 0.86691200 1.0
| [
[
5.0137973738563115,
2.979883234041832,
1.4564065794705676
],
[
3.942235965013214,
2.3430150803529988,
6.557785617295588
],
[
1.0727712257143998,
0.6375871921226268,
3.334720060790704
],
[
3.5758773124505705,
2.1252747280782707,
8.301908105363413
],
[... | [
[
3.3966135313457837,
0,
0.7134697803643075
],
[
1.6233734865035367,
2.9835619659458437,
0.7134697803643075
],
[
0,
0,
8.44185867
]
] | [
70,
31,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292851 | 0 | 0.017243 | 160 | 160 | [
"Co",
"Ga",
"O",
"Yb"
] |
mp-1227147 | mp-1227147 | CaSmCoO4 | # generated using pymatgen
data_CaSmCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56193249
_cell_length_b 6.56193249
_cell_length_c 5.47460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.62080957
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmCoO4
_chemical_formula_sum 'Ca2 Sm2 Co2 O8'
_cell_volume 173.46287767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89396500 0.10603500 0.51400600 1
Ca Ca1 1 0.10603500 0.89396500 0.01400600 1
Sm Sm2 1 0.61169400 0.38830700 0.48050700 1
Sm Sm3 1 0.38830700 0.61169300 0.98050700 1
Co Co4 1 0.24875300 0.75124700 0.49941100 1
Co Co5 1 0.75124700 0.24875300 0.99941100 1
O O6 1 0.98421100 0.51468300 0.74899900 1
O O7 1 0.01578900 0.48531700 0.24899900 1
O O8 1 0.51468300 0.98421100 0.24899900 1
O O9 1 0.48531700 0.01578900 0.74899900 1
O O10 1 0.08119500 0.91880500 0.45424500 1
O O11 1 0.42474900 0.57525100 0.55383200 1
O O12 1 0.91880500 0.08119500 0.95424500 1
O O13 1 0.57525100 0.42474900 0.05383200 1
| # generated using pymatgen
data_CaSmCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27292600
_cell_length_b 12.01798999
_cell_length_c 5.47460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmCoO4
_chemical_formula_sum 'Ca4 Sm4 Co4 O16'
_cell_volume 346.92575489
_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 0.50000000 0.60603500 0.51400600 1.0
Ca Ca1 1 0.00000000 0.89396500 0.01400600 1.0
Ca Ca2 1 0.00000000 0.10603500 0.51400600 1.0
Ca Ca3 1 0.50000000 0.39396500 0.01400600 1.0
Sm Sm4 1 0.50000000 0.88830650 0.48050700 1.0
Sm Sm5 1 0.00000000 0.61169350 0.98050700 1.0
Sm Sm6 1 0.00000000 0.38830650 0.48050700 1.0
Sm Sm7 1 0.50000000 0.11169350 0.98050700 1.0
Co Co8 1 0.00000000 0.75124700 0.49941100 1.0
Co Co9 1 0.50000000 0.74875300 0.99941100 1.0
Co Co10 1 0.50000000 0.25124700 0.49941100 1.0
Co Co11 1 0.00000000 0.24875300 0.99941100 1.0
O O12 1 0.74944700 0.76523600 0.74899900 1.0
O O13 1 0.75055300 0.73476400 0.24899900 1.0
O O14 1 0.24944700 0.73476400 0.24899900 1.0
O O15 1 0.25055300 0.76523600 0.74899900 1.0
O O16 1 0.00000000 0.91880500 0.45424500 1.0
O O17 1 0.00000000 0.57525100 0.55383200 1.0
O O18 1 0.50000000 0.58119500 0.95424500 1.0
O O19 1 0.50000000 0.92474900 0.05383200 1.0
O O20 1 0.24944700 0.26523600 0.74899900 1.0
O O21 1 0.25055300 0.23476400 0.24899900 1.0
O O22 1 0.74944700 0.23476400 0.24899900 1.0
O O23 1 0.75055300 0.26523600 0.74899900 1.0
O O24 1 0.50000000 0.41880500 0.45424500 1.0
O O25 1 0.50000000 0.07525100 0.55383200 1.0
O O26 1 0.00000000 0.08119500 0.95424500 1.0
O O27 1 0.00000000 0.42474900 0.05383200 1.0
| [
[
4.316604672318146,
2.8139813596480003,
3.2764213542609713
],
[
0.51200122647895,
0.076677359648,
1.1669470839196299
],
[
2.953629256658791,
2.6305874662560003,
0.1699374940300144
],
[
1.8749814707442056,
5.367891466256,
4.273435387519024
],
[
1.2... | [
[
4.828605898797095,
0,
-2.1185640518194
],
[
2.095991282769507e-15,
5.474608,
3.3522305818932465e-16
],
[
0,
0,
6.56193249
]
] | [
20,
20,
62,
62,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.743793 | 1.0925 | 0.050642 | 36 | 36 | [
"Ca",
"Co",
"O",
"Sm"
] |
mp-1101192 | mp-1101192 | V4CrFeO12 | # generated using pymatgen
data_V4CrFeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88696446
_cell_length_b 6.88696446
_cell_length_c 5.63354719
_cell_angle_alpha 75.07508376
_cell_angle_beta 75.07508376
_cell_angle_gamma 84.54277676
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4CrFeO12
_chemical_formula_sum 'V4 Cr1 Fe1 O12'
_cell_volume 249.35788427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.81219500 0.60058700 0.99522000 1
V V1 1 0.60673900 0.79722500 0.50110800 1
V V2 1 0.39941300 0.18780500 0.00478000 1
V V3 1 0.20277500 0.39326100 0.49889200 1
Cr Cr4 1 0.91885200 0.08114800 0.00000000 1
Fe Fe5 1 0.08927400 0.91072600 0.50000000 1
O O6 1 0.96889500 0.82134800 0.88220600 1
O O7 1 0.90852700 0.35833200 0.05092700 1
O O8 1 0.81308600 0.96080000 0.38222600 1
O O9 1 0.62144300 0.65740600 0.80167300 1
O O10 1 0.64166800 0.09147300 0.94907300 1
O O11 1 0.64053500 0.63528600 0.30300600 1
O O12 1 0.34259400 0.37855700 0.19832700 1
O O13 1 0.37467500 0.92323700 0.50867700 1
O O14 1 0.36471400 0.35946500 0.69699400 1
O O15 1 0.17865200 0.03110500 0.11779400 1
O O16 1 0.07676300 0.62532500 0.49132300 1
O O17 1 0.03920000 0.18691400 0.61777400 1
| # generated using pymatgen
data_V4CrFeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19225400
_cell_length_b 9.26493800
_cell_length_c 5.63354719
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.36870801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4CrFeO12
_chemical_formula_sum 'V8 Cr2 Fe2 O24'
_cell_volume 498.71576897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.20639100 0.39419600 0.00478000 1.0
V V1 1 0.20198200 0.59524300 0.49889200 1.0
V V2 1 0.79360900 0.39419600 0.99522000 1.0
V V3 1 0.79801800 0.59524300 0.50110800 1.0
V V4 1 0.70639100 0.89419600 0.00478000 1.0
V V5 1 0.70198200 0.09524300 0.49889200 1.0
V V6 1 0.29360900 0.89419600 0.99522000 1.0
V V7 1 0.29801800 0.09524300 0.50110800 1.0
Cr Cr8 1 0.00000000 0.08114800 0.00000000 1.0
Cr Cr9 1 0.50000000 0.58114800 0.00000000 1.0
Fe Fe10 1 0.00000000 0.91072600 0.50000000 1.0
Fe Fe11 1 0.50000000 0.41072600 0.50000000 1.0
O O12 1 0.39512150 0.42622650 0.11779400 1.0
O O13 1 0.13342950 0.22490250 0.94907300 1.0
O O14 1 0.38694300 0.57385700 0.61777400 1.0
O O15 1 0.13942450 0.51798150 0.19832700 1.0
O O16 1 0.86657050 0.22490250 0.05092700 1.0
O O17 1 0.13791050 0.49737550 0.69699400 1.0
O O18 1 0.86057550 0.51798150 0.80167300 1.0
O O19 1 0.14895600 0.77428100 0.49132300 1.0
O O20 1 0.86208950 0.49737550 0.30300600 1.0
O O21 1 0.60487850 0.42622650 0.88220600 1.0
O O22 1 0.85104400 0.77428100 0.50867700 1.0
O O23 1 0.61305700 0.57385700 0.38222600 1.0
O O24 1 0.89512150 0.92622650 0.11779400 1.0
O O25 1 0.63342950 0.72490250 0.94907300 1.0
O O26 1 0.88694300 0.07385700 0.61777400 1.0
O O27 1 0.63942450 0.01798150 0.19832700 1.0
O O28 1 0.36657050 0.72490250 0.05092700 1.0
O O29 1 0.63791050 0.99737550 0.69699400 1.0
O O30 1 0.36057550 0.01798150 0.80167300 1.0
O O31 1 0.64895600 0.27428100 0.49132300 1.0
O O32 1 0.36208950 0.99737550 0.30300600 1.0
O O33 1 0.10487850 0.92622650 0.88220600 1.0
O O34 1 0.35104400 0.27428100 0.50867700 1.0
O O35 1 0.11305700 0.07385700 0.38222600 1.0
| [
[
0.6894881793836019,
2.6566824532348945,
1.561944575071418
],
[
3.052547251549619,
1.3487512536014248,
3.5650465674364598
],
[
6.766618792411465,
5.4022883709471525,
6.1121846593811515
],
[
3.7356380144449264,
4.035704533886695,
6.614931049940086
],
[... | [
[
5.44349479125629,
0,
1.4509370763484315
],
[
1.661108362225057,
6.651467161146218,
0.6549680041365017
],
[
0,
0,
6.88696446
]
] | [
23,
23,
23,
23,
24,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.244956 | 0.0296 | 0.065315 | 5 | 5 | [
"Cr",
"Fe",
"O",
"V"
] |
mp-1227817 | mp-1227817 | BaSr2In2O6 | # generated using pymatgen
data_BaSr2In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91872600
_cell_length_b 10.91872600
_cell_length_c 10.91872600
_cell_angle_alpha 157.86914574
_cell_angle_beta 157.86914574
_cell_angle_gamma 31.49872479
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2In2O6
_chemical_formula_sum 'Ba1 Sr2 In2 O6'
_cell_volume 184.60466070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31722400 0.31722400 0.00000000 1
Sr Sr1 1 0.50086600 0.50086600 0.00000000 1
Sr Sr2 1 0.68191800 0.68191800 0.00000000 1
In In3 1 0.90112700 0.90112700 0.00000000 1
In In4 1 0.09807800 0.09807800 0.00000000 1
O O5 1 0.92267400 0.42267400 0.50000000 1
O O6 1 0.42267400 0.92267400 0.50000000 1
O O7 1 0.07931400 0.57931400 0.50000000 1
O O8 1 0.57931400 0.07931400 0.50000000 1
O O9 1 0.79935800 0.79935800 0.00000000 1
O O10 1 0.19745300 0.19745300 0.00000000 1
| # generated using pymatgen
data_BaSr2In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19125800
_cell_length_b 4.19125800
_cell_length_c 21.01763599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2In2O6
_chemical_formula_sum 'Ba2 Sr4 In4 O12'
_cell_volume 369.20932088
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31722400 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81722400 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00086600 1.0
Sr Sr3 1 0.50000000 0.50000000 0.18191800 1.0
Sr Sr4 1 0.00000000 0.00000000 0.50086600 1.0
Sr Sr5 1 0.00000000 0.00000000 0.68191800 1.0
In In6 1 0.50000000 0.50000000 0.40112700 1.0
In In7 1 0.00000000 0.00000000 0.09807800 1.0
In In8 1 0.00000000 0.00000000 0.90112700 1.0
In In9 1 0.50000000 0.50000000 0.59807800 1.0
O O10 1 0.50000000 0.00000000 0.42267400 1.0
O O11 1 0.00000000 0.50000000 0.42267400 1.0
O O12 1 0.00000000 0.50000000 0.07931400 1.0
O O13 1 0.50000000 0.00000000 0.07931400 1.0
O O14 1 0.50000000 0.50000000 0.29935800 1.0
O O15 1 0.00000000 0.00000000 0.19745300 1.0
O O16 1 0.00000000 0.50000000 0.92267400 1.0
O O17 1 0.50000000 0.00000000 0.92267400 1.0
O O18 1 0.50000000 0.00000000 0.57931400 1.0
O O19 1 0.00000000 0.50000000 0.57931400 1.0
O O20 1 0.00000000 0.00000000 0.79935800 1.0
O O21 1 0.50000000 0.50000000 0.69745300 1.0
| [
[
1.2549440215722287,
1.3038944933301797,
6.416996550930903
],
[
1.9814351761178086,
2.0587232343590456,
-0.7869093831029227
],
[
2.697680242675494,
2.802906227469326,
2.8755186158477906
],
[
3.5648751082116026,
3.7039269824828667,
7.309809202099186
],
... | [
[
4.113336874929503,
0,
-0.8044273484531601
],
[
-0.15731834678463233,
4.110327381692999,
-0.8044273482819417
],
[
0,
0,
10.918726
]
] | [
56,
38,
38,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.536047 | 1.0403 | 0.044861 | 107 | 107 | [
"Ba",
"In",
"O",
"Sr"
] |
mp-28247 | mp-28247 | K2PtI6 | # generated using pymatgen
data_K2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75894600
_cell_length_b 7.75894600
_cell_length_c 12.04298100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtI6
_chemical_formula_sum 'K4 Pt2 I12'
_cell_volume 725.00242600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1
K K1 1 0.00000000 0.50000000 0.75000000 1
K K2 1 0.50000000 0.00000000 0.25000000 1
K K3 1 0.00000000 0.50000000 0.25000000 1
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
I I6 1 0.70844100 0.19420600 0.00000000 1
I I7 1 0.69420600 0.20844100 0.50000000 1
I I8 1 0.30579400 0.79155900 0.50000000 1
I I9 1 0.29155900 0.80579400 0.00000000 1
I I10 1 0.79155900 0.69420600 0.50000000 1
I I11 1 0.20844100 0.30579400 0.50000000 1
I I12 1 0.00000000 0.00000000 0.22510700 1
I I13 1 0.50000000 0.50000000 0.27489300 1
I I14 1 0.00000000 0.00000000 0.77489300 1
I I15 1 0.50000000 0.50000000 0.72510700 1
I I16 1 0.80579400 0.70844100 0.00000000 1
I I17 1 0.19420600 0.29155900 0.00000000 1
| # generated using pymatgen
data_K2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75894600
_cell_length_b 7.75894600
_cell_length_c 12.04298100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtI6
_chemical_formula_sum 'K4 Pt2 I12'
_cell_volume 725.00242600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
K K1 1 0.00000000 0.50000000 0.75000000 1.0
K K2 1 0.50000000 0.00000000 0.25000000 1.0
K K3 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1.0
I I6 1 0.70844100 0.19420600 0.00000000 1.0
I I7 1 0.69420600 0.20844100 0.50000000 1.0
I I8 1 0.30579400 0.79155900 0.50000000 1.0
I I9 1 0.29155900 0.80579400 0.00000000 1.0
I I10 1 0.79155900 0.69420600 0.50000000 1.0
I I11 1 0.20844100 0.30579400 0.50000000 1.0
I I12 1 0.00000000 0.00000000 0.22510700 1.0
I I13 1 0.50000000 0.50000000 0.27489300 1.0
I I14 1 0.00000000 0.00000000 0.77489300 1.0
I I15 1 0.50000000 0.50000000 0.72510700 1.0
I I16 1 0.80579400 0.70844100 0.00000000 1.0
I I17 1 0.19420600 0.29155900 0.00000000 1.0
| [
[
3.879473,
0,
9.03223575
],
[
-2.37549209591429e-16,
3.879473,
9.03223575
],
[
3.879473,
0,
3.0107452500000003
],
[
-2.37549209591429e-16,
3.879473,
3.0107452500000003
],
[
3.8794729999999995,
3.879473,
6.0214905000000005
],
[
0,
... | [
[
7.758946,
0,
4.75098419182858e-16
],
[
-4.75098419182858e-16,
7.758946,
4.75098419182858e-16
],
[
0,
0,
12.042981
]
] | [
19,
19,
19,
19,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.010098 | 0.8983 | 0 | 128 | 128 | [
"I",
"K",
"Pt"
] |
mp-22685 | mp-22685 | TbInCu2 | # generated using pymatgen
data_TbInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70267022
_cell_length_b 4.70267022
_cell_length_c 4.70267022
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInCu2
_chemical_formula_sum 'Tb1 In1 Cu2'
_cell_volume 73.53914472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TbInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65058000
_cell_length_b 6.65058000
_cell_length_c 6.65058000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInCu2
_chemical_formula_sum 'Tb4 In4 Cu8'
_cell_volume 294.15657946
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.7150879174270353,
1.9198570779303183,
4.70267022
],
[
4.072631876140553,
2.8797856168954774,
7.054005329999999
],
[
1.357543958713518,
0.9599285389651587,
2.35133511
]
] | [
[
4.072631876140554,
0,
2.3513351100000004
],
[
1.3575439587135183,
3.8397141558606367,
2.35133511
],
[
0,
0,
4.702670219999999
]
] | [
65,
49,
29,
29
] | [
1,
1,
1
] | -0.325052 | 0 | 0.017393 | 225 | 225 | [
"Cu",
"In",
"Tb"
] |
mp-15803 | mp-15803 | Y2MgSe4 | # generated using pymatgen
data_Y2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27594665
_cell_length_b 8.27594665
_cell_length_c 8.27594665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgSe4
_chemical_formula_sum 'Y4 Mg2 Se8'
_cell_volume 400.80953997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.12500000 0.62500000 1
Y Y1 1 0.62500000 0.62500000 0.62500000 1
Y Y2 1 0.12500000 0.62500000 0.62500000 1
Y Y3 1 0.62500000 0.62500000 0.12500000 1
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.87051100 0.87051100 0.38846800 1
Se Se7 1 0.37948900 0.86153200 0.37948900 1
Se Se8 1 0.37948900 0.37948900 0.86153200 1
Se Se9 1 0.87051100 0.87051100 0.87051100 1
Se Se10 1 0.87051100 0.38846800 0.87051100 1
Se Se11 1 0.86153200 0.37948900 0.37948900 1
Se Se12 1 0.37948900 0.37948900 0.37948900 1
Se Se13 1 0.38846800 0.87051100 0.87051100 1
| # generated using pymatgen
data_Y2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70395599
_cell_length_b 11.70395599
_cell_length_c 11.70395599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgSe4
_chemical_formula_sum 'Y16 Mg8 Se32'
_cell_volume 1603.23815739
_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
Y Y0 1 0.37500000 0.37500000 0.12500000 1.0
Y Y1 1 0.12500000 0.12500000 0.12500000 1.0
Y Y2 1 0.37500000 0.62500000 0.87500000 1.0
Y Y3 1 0.12500000 0.87500000 0.87500000 1.0
Y Y4 1 0.37500000 0.87500000 0.62500000 1.0
Y Y5 1 0.12500000 0.62500000 0.62500000 1.0
Y Y6 1 0.37500000 0.12500000 0.37500000 1.0
Y Y7 1 0.12500000 0.37500000 0.37500000 1.0
Y Y8 1 0.87500000 0.37500000 0.62500000 1.0
Y Y9 1 0.62500000 0.12500000 0.62500000 1.0
Y Y10 1 0.87500000 0.62500000 0.37500000 1.0
Y Y11 1 0.62500000 0.87500000 0.37500000 1.0
Y Y12 1 0.87500000 0.87500000 0.12500000 1.0
Y Y13 1 0.62500000 0.62500000 0.12500000 1.0
Y Y14 1 0.87500000 0.12500000 0.87500000 1.0
Y Y15 1 0.62500000 0.37500000 0.87500000 1.0
Mg Mg16 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg17 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg18 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg19 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg20 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg21 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg22 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg23 1 0.00000000 0.50000000 0.00000000 1.0
Se Se24 1 0.37051067 0.12948933 0.12948933 1.0
Se Se25 1 0.12051067 0.12051067 0.87948933 1.0
Se Se26 1 0.37948933 0.62051067 0.12051067 1.0
Se Se27 1 0.37051067 0.37051067 0.37051067 1.0
Se Se28 1 0.12948933 0.12948933 0.37051067 1.0
Se Se29 1 0.12051067 0.87948933 0.12051067 1.0
Se Se30 1 0.37948933 0.37948933 0.87948933 1.0
Se Se31 1 0.12948933 0.37051067 0.12948933 1.0
Se Se32 1 0.37051067 0.62948933 0.62948933 1.0
Se Se33 1 0.12051067 0.62051067 0.37948933 1.0
Se Se34 1 0.37948933 0.12051067 0.62051067 1.0
Se Se35 1 0.37051067 0.87051067 0.87051067 1.0
Se Se36 1 0.12948933 0.62948933 0.87051067 1.0
Se Se37 1 0.12051067 0.37948933 0.62051067 1.0
Se Se38 1 0.37948933 0.87948933 0.37948933 1.0
Se Se39 1 0.12948933 0.87051067 0.62948933 1.0
Se Se40 1 0.87051067 0.12948933 0.62948933 1.0
Se Se41 1 0.62051067 0.12051067 0.37948933 1.0
Se Se42 1 0.87948933 0.62051067 0.62051067 1.0
Se Se43 1 0.87051067 0.37051067 0.87051067 1.0
Se Se44 1 0.62948933 0.12948933 0.87051067 1.0
Se Se45 1 0.62051067 0.87948933 0.62051067 1.0
Se Se46 1 0.87948933 0.37948933 0.37948933 1.0
Se Se47 1 0.62948933 0.37051067 0.62948933 1.0
Se Se48 1 0.87051067 0.62948933 0.12948933 1.0
Se Se49 1 0.62051067 0.62051067 0.87948933 1.0
Se Se50 1 0.87948933 0.12051067 0.12051067 1.0
Se Se51 1 0.87051067 0.87051067 0.37051067 1.0
Se Se52 1 0.62948933 0.62948933 0.37051067 1.0
Se Se53 1 0.62051067 0.37948933 0.12051067 1.0
Se Se54 1 0.87948933 0.87948933 0.87948933 1.0
Se Se55 1 0.62948933 0.87051067 0.12948933 1.0
| [
[
3.5835900196323593,
2.533980803874476,
6.206959987499999
],
[
7.1671800392647205,
2.533980803874475,
8.275946649999998
],
[
3.583590019632361,
2.533980803874476,
10.344933312499998
],
[
4.77812002617648,
5.912621875707108,
8.27594665
],
[
7.16718... | [
[
7.167180039264723,
0,
4.137973324999999
],
[
2.3890600130882387,
6.757282143665267,
4.137973325
],
[
0,
0,
8.275946649999998
]
] | [
39,
39,
39,
39,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.971404 | 1.3006 | 0.010755 | 227 | 227 | [
"Y",
"Mg",
"Se"
] |
mp-552177 | mp-552177 | Ce4Se3O4 | # generated using pymatgen
data_Ce4Se3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63030874
_cell_length_b 6.63030874
_cell_length_c 8.60951800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.33102936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Se3O4
_chemical_formula_sum 'Ce4 Se3 O4'
_cell_volume 215.29405518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31236200 0.68763800 0.23923800 1
Ce Ce1 1 0.98894800 0.01105200 0.50000000 1
Ce Ce2 1 0.00247800 0.99752200 0.00000000 1
Ce Ce3 1 0.31236200 0.68763800 0.76076100 1
Se Se4 1 0.63622800 0.36377200 0.66767900 1
Se Se5 1 0.63622800 0.36377200 0.33232100 1
Se Se6 1 0.69325000 0.30675000 0.00000000 1
O O7 1 0.41232200 0.58767800 0.00000000 1
O O8 1 0.91040100 0.08959900 0.75319700 1
O O9 1 0.91040100 0.08959900 0.24680300 1
O O10 1 0.38291200 0.61708800 0.50000000 1
| # generated using pymatgen
data_Ce4Se3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95099400
_cell_length_b 12.65834201
_cell_length_c 8.60951800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Se3O4
_chemical_formula_sum 'Ce8 Se6 O8'
_cell_volume 430.58811074
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.18763800 0.76076200 1.0
Ce Ce1 1 0.00000000 0.01105200 0.50000000 1.0
Ce Ce2 1 0.50000000 0.49752200 0.00000000 1.0
Ce Ce3 1 0.50000000 0.18763800 0.23923800 1.0
Ce Ce4 1 0.00000000 0.68763800 0.76076200 1.0
Ce Ce5 1 0.50000000 0.51105200 0.50000000 1.0
Ce Ce6 1 0.00000000 0.99752200 0.00000000 1.0
Ce Ce7 1 0.00000000 0.68763800 0.23923800 1.0
Se Se8 1 0.00000000 0.36377200 0.33232100 1.0
Se Se9 1 0.00000000 0.36377200 0.66767900 1.0
Se Se10 1 0.00000000 0.30675000 0.00000000 1.0
Se Se11 1 0.50000000 0.86377200 0.33232100 1.0
Se Se12 1 0.50000000 0.86377200 0.66767900 1.0
Se Se13 1 0.50000000 0.80675000 0.00000000 1.0
O O14 1 0.50000000 0.08767800 0.00000000 1.0
O O15 1 0.00000000 0.08959900 0.24680300 1.0
O O16 1 0.00000000 0.08959900 0.75319700 1.0
O O17 1 0.50000000 0.11708800 0.50000000 1.0
O O18 1 0.00000000 0.58767800 0.00000000 1.0
O O19 1 0.50000000 0.58959900 0.24680300 1.0
O O20 1 0.50000000 0.58959900 0.75319700 1.0
O O21 1 0.00000000 0.61708800 0.50000000 1.0
| [
[
1.9754970007401396,
2.375185977398051,
6.549794132716001
],
[
-1.0986442064528381e-15,
0.1398999958548017,
4.304759
],
[
1.9754970007401393,
6.297803631711239,
1.5204293049003306e-15
],
[
1.9754970007401396,
2.375185977398051,
2.0597324768020004
],
[... | [
[
3.950994001480279,
0,
1.119225509988018e-15
],
[
-1.9754970007401398,
6.329171003203113,
4.05989318789986e-16
],
[
0,
0,
8.609518
]
] | [
58,
58,
58,
58,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.112159 | 0 | 0.012401 | 38 | 38 | [
"Ce",
"O",
"Se"
] |
mp-22568 | mp-22568 | V3Ga | # generated using pymatgen
data_V3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78964500
_cell_length_b 4.78964500
_cell_length_c 4.78964500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ga
_chemical_formula_sum 'V6 Ga2'
_cell_volume 109.87780534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.25000000 0.00000000 1
V V1 1 0.50000000 0.75000000 0.00000000 1
V V2 1 0.25000000 0.00000000 0.50000000 1
V V3 1 0.75000000 0.00000000 0.50000000 1
V V4 1 0.00000000 0.50000000 0.25000000 1
V V5 1 0.00000000 0.50000000 0.75000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_V3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78964500
_cell_length_b 4.78964500
_cell_length_c 4.78964500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ga
_chemical_formula_sum 'V6 Ga2'
_cell_volume 109.87780534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.25000000 0.00000000 1.0
V V1 1 0.50000000 0.75000000 0.00000000 1.0
V V2 1 0.25000000 0.00000000 0.50000000 1.0
V V3 1 0.75000000 0.00000000 0.50000000 1.0
V V4 1 0.00000000 0.50000000 0.25000000 1.0
V V5 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.3948225,
1.19741125,
2.199608781863297e-16
],
[
2.3948225,
3.59223375,
3.6660146364388284e-16
],
[
1.19741125,
0,
2.3948225
],
[
3.59223375,
0,
2.3948225
],
[
-1.4664058545755313e-16,
2.3948225,
1.1974112500000003
],
[
-1.466405... | [
[
4.789645,
0,
2.9328117091510625e-16
],
[
-2.9328117091510625e-16,
4.789645,
2.9328117091510625e-16
],
[
0,
0,
4.789645
]
] | [
23,
23,
23,
23,
23,
23,
31,
31
] | [
1,
1,
1
] | -0.174102 | 0 | 0 | 223 | 223 | [
"V",
"Ga"
] |
mp-1209889 | mp-1209889 | NdHfF7 | # generated using pymatgen
data_NdHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82307300
_cell_length_b 6.26707399
_cell_length_c 8.44516786
_cell_angle_alpha 101.58436437
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHfF7
_chemical_formula_sum 'Nd2 Hf2 F14'
_cell_volume 301.91692364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69948300 0.65789500 0.68808500 1
Nd Nd1 1 0.19948300 0.34210500 0.31191500 1
Hf Hf2 1 0.70878600 0.81146000 0.22418200 1
Hf Hf3 1 0.20878600 0.18854000 0.77581800 1
F F4 1 0.88438800 0.44828400 0.47397300 1
F F5 1 0.38438800 0.55171600 0.52602700 1
F F6 1 0.42058300 0.93379300 0.76938700 1
F F7 1 0.92058300 0.06620700 0.23061300 1
F F8 1 0.94919100 0.97175900 0.76105700 1
F F9 1 0.44919100 0.02824100 0.23894300 1
F F10 1 0.00053500 0.44698600 0.78641400 1
F F11 1 0.50053500 0.55301400 0.21358600 1
F F12 1 0.70601100 0.75762900 0.98257700 1
F F13 1 0.20601100 0.24237100 0.01742300 1
F F14 1 0.71333300 0.85844300 0.46684600 1
F F15 1 0.21333300 0.14155700 0.53315400 1
F F16 1 0.49405000 0.37401700 0.78350700 1
F F17 1 0.99405000 0.62598300 0.21649300 1
| # generated using pymatgen
data_NdHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26707399
_cell_length_b 5.82307300
_cell_length_c 8.44516786
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.58436437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHfF7
_chemical_formula_sum 'Nd2 Hf2 F14'
_cell_volume 301.91692348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34210500 0.69948300 0.31191500 1.0
Nd Nd1 1 0.65789500 0.19948300 0.68808500 1.0
Hf Hf2 1 0.18854000 0.70878600 0.77581800 1.0
Hf Hf3 1 0.81146000 0.20878600 0.22418200 1.0
F F4 1 0.55171600 0.88438800 0.52602700 1.0
F F5 1 0.44828400 0.38438800 0.47397300 1.0
F F6 1 0.06620700 0.42058300 0.23061300 1.0
F F7 1 0.93379300 0.92058300 0.76938700 1.0
F F8 1 0.02824100 0.94919100 0.23894300 1.0
F F9 1 0.97175900 0.44919100 0.76105700 1.0
F F10 1 0.55301400 0.00053500 0.21358600 1.0
F F11 1 0.44698600 0.50053500 0.78641400 1.0
F F12 1 0.24237100 0.70601100 0.01742300 1.0
F F13 1 0.75762900 0.20601100 0.98257700 1.0
F F14 1 0.14155700 0.71333300 0.53315400 1.0
F F15 1 0.85844300 0.21333300 0.46684600 1.0
F F16 1 0.62598300 0.49405000 0.21649300 1.0
F F17 1 0.37401700 0.99405000 0.78350700 1.0
| [
[
4.073140571259,
4.039089925719863,
4.983035856347726
],
[
1.1616040712589997,
2.1003243056086363,
2.2036371517376465
],
[
4.127312619378,
4.981889072153823,
0.8720363886558771
],
[
1.215776119378,
1.1575251591746754,
6.314636619429496
],
[
5.1498... | [
[
5.823073,
0,
3.5656038553256877e-16
],
[
-3.759306993518077e-16,
6.139414231328499,
-1.2584948519146268
],
[
0,
0,
8.44516786
]
] | [
60,
60,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.305965 | 6.8273 | 0.000172 | 4 | 4 | [
"F",
"Hf",
"Nd"
] |
mp-607182 | mp-607182 | GdCuSi | # generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16159836
_cell_length_b 4.16159836
_cell_length_c 7.59576300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000567
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuSi
_chemical_formula_sum 'Gd2 Cu2 Si2'
_cell_volume 113.92586617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Si Si4 1 0.66666700 0.33333300 0.25000000 1
Si Si5 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16159836
_cell_length_b 4.16159836
_cell_length_c 7.59576300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuSi
_chemical_formula_sum 'Gd2 Cu2 Si2'
_cell_volume 113.92587286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Si Si4 1 0.66666667 0.33333333 0.25000000 1.0
Si Si5 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.7978815
],
[
2.0807990016713056,
1.2013500010219236,
5.69682225
],
[
3.8203499647801345e-16,
2.402700002043847,
1.8989407500000006
],
[
3.8203499647801345e-16,
2.402700002043847,
5.69682225
],
[
2.080799001671... | [
[
4.16159800334261,
0,
1.1788847682155862e-15
],
[
-2.080799001671305,
3.6040500030657716,
2.548244055455437e-16
],
[
0,
0,
7.595763
]
] | [
64,
64,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.639443 | 0 | 0 | 194 | 194 | [
"Cu",
"Gd",
"Si"
] |
mp-979073 | mp-979073 | TmMg2Sc | # generated using pymatgen
data_TmMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19579941
_cell_length_b 5.19579941
_cell_length_c 5.19579941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg2Sc
_chemical_formula_sum 'Tm1 Mg2 Sc1'
_cell_volume 99.18411721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TmMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34796999
_cell_length_b 7.34796999
_cell_length_c 7.34796999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg2Sc
_chemical_formula_sum 'Tm4 Mg8 Sc4'
_cell_volume 396.73646770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc12 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.499694282028197,
3.1817643400884714,
7.793699115000001
],
[
1.4998980940093989,
1.0605881133628232,
2.597899705
],
[
2.9997961880187987,
2.121176226725647,
5.195799410000001
]
] | [
[
4.499694282028198,
0,
2.5978997050000006
],
[
1.4998980940093984,
4.242352453451296,
2.5978997050000006
],
[
0,
0,
5.19579941
]
] | [
69,
12,
12,
21
] | [
1,
1,
1
] | -0.039395 | 0 | 0.00976 | 225 | 225 | [
"Tm",
"Mg",
"Sc"
] |
mp-18983 | mp-18983 | ErNiO3 | # generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16495400
_cell_length_b 5.65932500
_cell_length_c 7.37332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiO3
_chemical_formula_sum 'Er4 Ni4 O12'
_cell_volume 215.52336159
_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 0.47637200 0.41591200 0.75000000 1
Er Er1 1 0.02362800 0.91591200 0.75000000 1
Er Er2 1 0.52362800 0.58408800 0.25000000 1
Er Er3 1 0.97637200 0.08408800 0.25000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69561800 0.31396200 0.44607100 1
O O9 1 0.80438200 0.81396200 0.05392900 1
O O10 1 0.30438200 0.68603800 0.55392900 1
O O11 1 0.19561800 0.18603800 0.94607100 1
O O12 1 0.19561800 0.18603800 0.55392900 1
O O13 1 0.30438200 0.68603800 0.94607100 1
O O14 1 0.80438200 0.81396200 0.44607100 1
O O15 1 0.69561800 0.31396200 0.05392900 1
O O16 1 0.11199000 0.46548800 0.25000000 1
O O17 1 0.38801000 0.96548800 0.25000000 1
O O18 1 0.88801000 0.53451200 0.75000000 1
O O19 1 0.61199000 0.03451200 0.75000000 1
| # generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16495400
_cell_length_b 5.65932500
_cell_length_c 7.37332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiO3
_chemical_formula_sum 'Er4 Ni4 O12'
_cell_volume 215.52336159
_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 0.47637200 0.41591200 0.75000000 1.0
Er Er1 1 0.02362800 0.91591200 0.75000000 1.0
Er Er2 1 0.52362800 0.58408800 0.25000000 1.0
Er Er3 1 0.97637200 0.08408800 0.25000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69561800 0.31396200 0.44607100 1.0
O O9 1 0.80438200 0.81396200 0.05392900 1.0
O O10 1 0.30438200 0.68603800 0.55392900 1.0
O O11 1 0.19561800 0.18603800 0.94607100 1.0
O O12 1 0.19561800 0.18603800 0.55392900 1.0
O O13 1 0.30438200 0.68603800 0.94607100 1.0
O O14 1 0.80438200 0.81396200 0.44607100 1.0
O O15 1 0.69561800 0.31396200 0.05392900 1.0
O O16 1 0.11199000 0.46548800 0.25000000 1.0
O O17 1 0.38801000 0.96548800 0.25000000 1.0
O O18 1 0.88801000 0.53451200 0.75000000 1.0
O O19 1 0.61199000 0.03451200 0.75000000 1.0
| [
[
2.460439466888,
2.3537811794,
5.52999225
],
[
0.12203753311199968,
5.1834436794,
5.52999225
],
[
2.704514533112,
3.3055438206,
1.8433307500000005
],
[
5.042916466888,
0.4758813206,
1.8433307500000005
],
[
-1.7326685616461486e-16,
2.8296625,
... | [
[
5.164954,
0,
3.1626221919216594e-16
],
[
-3.465337123292297e-16,
5.659325,
3.465337123292297e-16
],
[
0,
0,
7.373323
]
] | [
68,
68,
68,
68,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.517558 | 0 | 0 | 62 | 62 | [
"Er",
"Ni",
"O"
] |
mp-971754 | mp-971754 | V2ReW | # generated using pymatgen
data_V2ReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33087064
_cell_length_b 4.33087064
_cell_length_c 4.33087064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ReW
_chemical_formula_sum 'V2 Re1 W1'
_cell_volume 57.43949839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.75000000 0.75000000 1
V V1 1 0.25000000 0.25000000 0.25000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_V2ReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12477600
_cell_length_b 6.12477600
_cell_length_c 6.12477600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ReW
_chemical_formula_sum 'V8 Re4 W4'
_cell_volume 229.75799309
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.25000000 0.25000000 1.0
V V1 1 0.75000000 0.25000000 0.75000000 1.0
V V2 1 0.75000000 0.75000000 0.75000000 1.0
V V3 1 0.75000000 0.75000000 0.25000000 1.0
V V4 1 0.25000000 0.25000000 0.75000000 1.0
V V5 1 0.25000000 0.25000000 0.25000000 1.0
V V6 1 0.25000000 0.75000000 0.25000000 1.0
V V7 1 0.25000000 0.75000000 0.75000000 1.0
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.2502146649147217,
0.8840352675000681,
2.1654353199999994
],
[
3.75064399474417,
2.6521058025002042,
6.49630596
],
[
0,
0,
0
],
[
2.5004293298294464,
1.7680705350001358,
4.33087064
]
] | [
[
3.75064399474417,
0,
2.1654353200000003
],
[
1.2502146649147234,
3.5361410700002724,
2.1654353200000003
],
[
0,
0,
4.33087064
]
] | [
23,
23,
75,
74
] | [
1,
1,
1
] | -0.244677 | 0 | 0 | 225 | 225 | [
"Re",
"V",
"W"
] |
mp-997039 | mp-997039 | AgPdO2 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05443000
_cell_length_b 3.40744000
_cell_length_c 5.49632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPdO2
_chemical_formula_sum 'Ag1 Pd1 O2'
_cell_volume 57.20452762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.24462000 1
O O3 1 0.50000000 0.00000000 0.75538000 1
| # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05443000
_cell_length_b 3.40744000
_cell_length_c 5.49632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPdO2
_chemical_formula_sum 'Ag1 Pd1 O2'
_cell_volume 57.20452762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.24462000 1.0
O O3 1 0.50000000 0.00000000 0.75538000 1.0
| [
[
1.527215,
1.70372,
2.74816
],
[
0,
0,
0
],
[
1.527215,
0,
1.3445097984
],
[
1.527215,
0,
4.1518102016
]
] | [
[
3.05443,
0,
1.870298961359825e-16
],
[
-2.0864552446433284e-16,
3.40744,
2.0864552446433284e-16
],
[
0,
0,
5.49632
]
] | [
47,
46,
8,
8
] | [
1,
1,
1
] | -0.645766 | 0 | 0.015566 | 47 | 47 | [
"Ag",
"O",
"Pd"
] |
mp-759804 | mp-759804 | CaMn3O4 | # generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61471627
_cell_length_b 5.61471627
_cell_length_c 3.25689300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.53789500
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn3O4
_chemical_formula_sum 'Ca1 Mn3 O4'
_cell_volume 96.76177993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.24515100 0.75484900 0.00000000 1
O O5 1 0.75898800 0.75898800 0.50000000 1
O O6 1 0.24101200 0.24101200 0.50000000 1
O O7 1 0.75484900 0.24515100 0.00000000 1
| # generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47798000
_cell_length_b 9.17256400
_cell_length_c 3.25689300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn3O4
_chemical_formula_sum 'Ca2 Mn6 O8'
_cell_volume 193.52355979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.25484900 0.00000000 1.0
O O9 1 0.75898800 0.00000000 0.50000000 1.0
O O10 1 0.24101200 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.74515100 0.00000000 1.0
O O12 1 0.00000000 0.75484900 0.00000000 1.0
O O13 1 0.25898800 0.50000000 0.50000000 1.0
O O14 1 0.74101200 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.24515100 0.00000000 1.0
| [
[
-1.6200312917529232e-16,
2.645711878528327,
1.8684926739435241
],
[
1.6284464999999997,
2.645711878528327,
4.675850808943524
],
[
1.6284465,
0,
2.807358135
],
[
0,
0,
0
],
[
-2.445758001096804e-16,
3.9942259315904574,
-0.04095000051926933... | [
[
3.256893,
0,
1.9942717938077102e-16
],
[
-3.2400625835058463e-16,
5.291423757056654,
-1.8777309221129515
],
[
0,
0,
5.61471627
]
] | [
20,
25,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.277055 | 0.7781 | 0.03385 | 65 | 65 | [
"Ca",
"Mn",
"O"
] |
mp-1186685 | mp-1186685 | Pr2Mg | # generated using pymatgen
data_Pr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06109956
_cell_length_b 9.06109956
_cell_length_c 5.69409100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.35295468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Mg
_chemical_formula_sum 'Pr4 Mg2'
_cell_volume 194.96228786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08669200 0.91330800 0.25000000 1
Pr Pr1 1 0.77093900 0.22906100 0.25000000 1
Pr Pr2 1 0.91330800 0.08669200 0.75000000 1
Pr Pr3 1 0.22906100 0.77093900 0.75000000 1
Mg Mg4 1 0.43148300 0.56851700 0.25000000 1
Mg Mg5 1 0.56851700 0.43148300 0.75000000 1
| # generated using pymatgen
data_Pr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86784800
_cell_length_b 17.70462800
_cell_length_c 5.69409100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Mg
_chemical_formula_sum 'Pr8 Mg4'
_cell_volume 389.92457599
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.91330800 0.25000000 1.0
Pr Pr1 1 0.50000000 0.72906100 0.25000000 1.0
Pr Pr2 1 0.50000000 0.58669200 0.75000000 1.0
Pr Pr3 1 0.00000000 0.77093900 0.75000000 1.0
Pr Pr4 1 0.50000000 0.41330800 0.25000000 1.0
Pr Pr5 1 0.00000000 0.22906100 0.25000000 1.0
Pr Pr6 1 0.00000000 0.08669200 0.75000000 1.0
Pr Pr7 1 0.50000000 0.27093900 0.75000000 1.0
Mg Mg8 1 0.00000000 0.56851700 0.25000000 1.0
Mg Mg9 1 0.50000000 0.93148300 0.75000000 1.0
Mg Mg10 1 0.50000000 0.06851700 0.25000000 1.0
Mg Mg11 1 0.00000000 0.43148300 0.75000000 1.0
| [
[
0.327585242904714,
1.4235227499999998,
1.4994836567755132
],
[
2.913166607988247,
1.4235227499999998,
4.273584503937351
],
[
3.451139932483024,
4.27056825,
6.736095332289136
],
[
0.865558567399491,
4.27056825,
3.9619944851272977
],
[
1.6304556748... | [
[
3.778725175387737,
0,
-0.8255205709353504
],
[
9.156796706419888e-16,
5.694091,
3.486625158601876e-16
],
[
0,
0,
9.061099559999999
]
] | [
59,
59,
59,
59,
12,
12
] | [
1,
1,
1
] | -0.058631 | 0 | 0.016521 | 63 | 63 | [
"Mg",
"Pr"
] |
mp-754896 | mp-754896 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64775925
_cell_length_b 5.71203253
_cell_length_c 5.80172547
_cell_angle_alpha 119.49086629
_cell_angle_beta 61.41548295
_cell_angle_gamma 90.00034411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(NiO2)4
_chemical_formula_sum 'Li3 Ni4 O8'
_cell_volume 136.09588246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.99999900 1
Ni Ni4 1 0.00000000 0.00000100 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.79101100 0.72242000 0.94483600 1
O O8 1 0.20898900 0.27758000 0.05516400 1
O O9 1 0.21905400 0.75287200 0.00575000 1
O O10 1 0.78094600 0.24712800 0.99425000 1
O O11 1 0.75522500 0.72043100 0.49811600 1
O O12 1 0.75522400 0.27768000 0.49811600 1
O O13 1 0.24477600 0.72232000 0.50188500 1
O O14 1 0.24477500 0.27956800 0.50188400 1
| # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10004035
_cell_length_b 5.71203253
_cell_length_c 5.64775925
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.34438206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(NiO2)4
_chemical_formula_sum 'Li6 Ni8 O16'
_cell_volume 272.19176483
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.00000000 1.0
Ni Ni7 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni12 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni13 1 0.50000000 0.50000000 0.00000000 1.0
O O14 1 0.22241800 0.00000000 0.20898900 1.0
O O15 1 0.77758200 0.00000000 0.79101100 1.0
O O16 1 0.75287500 0.50000000 0.78094600 1.0
O O17 1 0.24712500 0.50000000 0.21905400 1.0
O O18 1 0.99905800 0.77862700 0.24477500 1.0
O O19 1 0.99905800 0.22137300 0.24477500 1.0
O O20 1 0.00094200 0.77862700 0.75522500 1.0
O O21 1 0.00094200 0.22137300 0.75522500 1.0
O O22 1 0.72241800 0.50000000 0.20898900 1.0
O O23 1 0.27758200 0.50000000 0.79101100 1.0
O O24 1 0.25287500 0.00000000 0.78094600 1.0
O O25 1 0.74712500 0.00000000 0.21905400 1.0
O O26 1 0.49905800 0.27862700 0.24477500 1.0
O O27 1 0.49905800 0.72137300 0.24477500 1.0
O O28 1 0.50094200 0.27862700 0.75522500 1.0
O O29 1 0.50094200 0.72137300 0.75522500 1.0
| [
[
-0.7660558186305674,
2.365037952546076,
1.4949108913479088
],
[
1.7136260864331305,
2.365037952546076,
3.0446308092716485
],
[
2.479681905063698,
1.2957407956974617e-16,
-1.3511009533672191
],
[
-0.76605428651893,
2.3650332224701707,
4.395728772817085
... | [
[
4.959363810127396,
0,
-2.7022019067344387
],
[
-1.5321116372611348,
4.730075905092152,
-2.8118199598861002
],
[
0,
0,
5.801641742581918
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.354228 | 0.0399 | 0.015382 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-15657 | mp-15657 | TiCoSi | # generated using pymatgen
data_TiCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02539240
_cell_length_b 6.02539240
_cell_length_c 3.71075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoSi
_chemical_formula_sum 'Ti3 Co3 Si3'
_cell_volume 116.67104725
_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
Ti Ti0 1 0.56432900 0.56432900 0.50000000 1
Ti Ti1 1 0.43567100 0.00000000 0.50000000 1
Ti Ti2 1 0.00000000 0.43567100 0.50000000 1
Co Co3 1 0.75713300 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.75713300 0.00000000 1
Co Co5 1 0.24286700 0.24286700 0.00000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
Si Si7 1 0.66666700 0.33333300 0.00000000 1
Si Si8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_TiCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02539240
_cell_length_b 6.02539240
_cell_length_c 3.71075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoSi
_chemical_formula_sum 'Ti3 Co3 Si3'
_cell_volume 116.67105245
_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
Ti Ti0 1 0.56432900 0.56432900 0.50000000 1.0
Ti Ti1 1 0.43567100 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.43567100 0.50000000 1.0
Co Co3 1 0.75713300 0.00000000 0.00000000 1.0
Co Co4 1 0.00000000 0.75713300 0.00000000 1.0
Co Co5 1 0.24286700 0.24286700 0.00000000 1.0
Si Si6 1 0.00000000 0.00000000 0.50000000 1.0
Si Si7 1 0.66666667 0.33333333 0.00000000 1.0
Si Si8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
1.855375500000001,
2.273393429022421,
-1.312544192359678
],
[
1.8553755000000012,
2.944749226840423,
1.7001520589624002
],
[
1.855375500000002,
5.218142655862843,
-0.38760706879647855
],
[
4.852001209875647e-16,
1.2673146524014416,
0.7316845848858047
]... | [
[
3.710751,
0,
2.2721796672914203e-16
],
[
1.9978017638772024e-15,
5.218142655862843,
-3.0126958010968785
],
[
0,
0,
6.0253924
]
] | [
22,
22,
22,
27,
27,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.763395 | 0 | 0.026075 | 189 | 189 | [
"Ti",
"Co",
"Si"
] |
mp-1206023 | mp-1206023 | ZrHBr | # generated using pymatgen
data_ZrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45097523
_cell_length_b 3.45097523
_cell_length_c 10.22842500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998533
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHBr
_chemical_formula_sum 'Zr2 H2 Br2'
_cell_volume 105.49287936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64399200 1
Zr Zr1 1 0.66666700 0.33333300 0.35600800 1
H H2 1 0.33333300 0.66666700 0.44163000 1
H H3 1 0.66666700 0.33333300 0.55837000 1
Br Br4 1 0.33333300 0.66666700 0.16881300 1
Br Br5 1 0.66666700 0.33333300 0.83118700 1
| # generated using pymatgen
data_ZrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45097523
_cell_length_b 3.45097523
_cell_length_c 10.22842500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHBr
_chemical_formula_sum 'Zr2 H2 Br2'
_cell_volume 105.49286348
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64399200 1.0
Zr Zr1 1 0.66666667 0.33333333 0.35600800 1.0
H H2 1 0.33333333 0.66666667 0.44163000 1.0
H H3 1 0.66666667 0.33333333 0.55837000 1.0
Br Br4 1 0.33333333 0.66666667 0.16881300 1.0
Br Br5 1 0.66666667 0.33333333 0.83118700 1.0
| [
[
1.7254879976043844,
0.9962106653713558,
3.6414011274000004
],
[
-1.1639199232271292e-15,
1.9924213307427119,
6.5870238726000006
],
[
1.7254879976043844,
0.9962106653713558,
5.711245667250001
],
[
-1.1639199232271292e-15,
1.9924213307427119,
4.51717933275... | [
[
3.4509759952087697,
0,
9.775819367852366e-16
],
[
-1.7254879976043873,
2.9886319961140675,
2.1131128846781505e-16
],
[
0,
0,
10.228425
]
] | [
40,
40,
1,
1,
35,
35
] | [
1,
1,
1
] | -1.069668 | 0 | 0.076746 | 164 | 164 | [
"Br",
"H",
"Zr"
] |
mp-1065 | mp-1065 | LaSb | # generated using pymatgen
data_LaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63796995
_cell_length_b 4.63796995
_cell_length_c 4.63796995
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSb
_chemical_formula_sum 'La1 Sb1'
_cell_volume 70.54541498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55908001
_cell_length_b 6.55908001
_cell_length_c 6.55908001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSb
_chemical_formula_sum 'La4 Sb4'
_cell_volume 282.18166059
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.6777331991258952,
1.8934433033102673,
4.637969949999998
]
] | [
[
4.016599798688842,
0,
2.3189849749999993
],
[
1.3388665995629485,
3.7868866066205356,
2.3189849749999993
],
[
0,
0,
4.63796995
]
] | [
57,
51
] | [
1,
1,
1
] | -1.363221 | 0 | 0 | 225 | 225 | [
"La",
"Sb"
] |
mp-1220545 | mp-1220545 | Nd2MnFeO6 | # generated using pymatgen
data_Nd2MnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81385400
_cell_length_b 5.48893200
_cell_length_c 9.46790764
_cell_angle_alpha 54.84315620
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnFeO6
_chemical_formula_sum 'Nd4 Mn2 Fe2 O12'
_cell_volume 247.02199822
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56497000 0.73479500 0.74979000 1
Nd Nd1 1 0.06497000 0.26520500 0.75021000 1
Nd Nd2 1 0.43503000 0.26520500 0.25021000 1
Nd Nd3 1 0.93503000 0.73479500 0.24979000 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.18569900 0.73744900 0.05130300 1
O O9 1 0.68569900 0.26255100 0.44869700 1
O O10 1 0.80361500 0.65718200 0.54725800 1
O O11 1 0.30361500 0.34281800 0.95274200 1
O O12 1 0.81430100 0.26255100 0.94869700 1
O O13 1 0.31430100 0.73744900 0.55130300 1
O O14 1 0.19638500 0.34281800 0.45274200 1
O O15 1 0.69638500 0.65718200 0.04725800 1
O O16 1 0.97388700 0.84783800 0.74588900 1
O O17 1 0.47388700 0.15216200 0.75411100 1
O O18 1 0.02611300 0.15216200 0.25411100 1
O O19 1 0.52611300 0.84783800 0.24588900 1
| # generated using pymatgen
data_Nd2MnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48893200
_cell_length_b 5.81385400
_cell_length_c 9.46790764
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.15684380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MnFeO6
_chemical_formula_sum 'Nd4 Mn2 Fe2 O12'
_cell_volume 247.02199816
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26520500 0.43503000 0.74979000 1.0
Nd Nd1 1 0.73479500 0.93503000 0.75021000 1.0
Nd Nd2 1 0.73479500 0.56497000 0.25021000 1.0
Nd Nd3 1 0.26520500 0.06497000 0.24979000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.26255100 0.81430100 0.05130300 1.0
O O9 1 0.73744900 0.31430100 0.44869700 1.0
O O10 1 0.34281800 0.19638500 0.54725800 1.0
O O11 1 0.65718200 0.69638500 0.95274200 1.0
O O12 1 0.73744900 0.18569900 0.94869700 1.0
O O13 1 0.26255100 0.68569900 0.55130300 1.0
O O14 1 0.65718200 0.80361500 0.45274200 1.0
O O15 1 0.34281800 0.30361500 0.04725800 1.0
O O16 1 0.15216200 0.02611300 0.74588900 1.0
O O17 1 0.84783800 0.52611300 0.75411100 1.0
O O18 1 0.84783800 0.97388700 0.25411100 1.0
O O19 1 0.15216200 0.47388700 0.24588900 1.0
| [
[
2.659823476602586,
3.28465309438,
1.949604359873896
],
[
0.08461091220699929,
0.37772609438,
1.933993064509159
],
[
2.829045301016586,
2.5292009056199998,
5.817590488892215
],
[
5.404257865412173,
5.43612790562,
5.833201784256952
],
[
-1.77997942... | [
[
5.488868777619174,
0,
0.026344690193610968
],
[
-3.5599588459050183e-16,
5.813854,
3.5599588459050183e-16
],
[
0,
0,
7.7408501585725
]
] | [
60,
60,
60,
60,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858894 | 0.6755 | 0.01105 | 14 | 14 | [
"Fe",
"Mn",
"Nd",
"O"
] |
mp-1220704 | mp-1220704 | NaLaSe2 | # generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37197900
_cell_length_b 4.37197900
_cell_length_c 5.91011000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaSe2
_chemical_formula_sum 'Na1 La1 Se2'
_cell_volume 112.96702679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.00000000 0.00000000 0.50000000 1
Se Se3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37197900
_cell_length_b 4.37197900
_cell_length_c 5.91011000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaSe2
_chemical_formula_sum 'Na1 La1 Se2'
_cell_volume 112.96702679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Se Se2 1 0.00000000 0.00000000 0.50000000 1.0
Se Se3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.1859895,
2.1859895,
2.9550550000000007
],
[
0,
0,
2.955055
],
[
2.1859895,
2.1859895,
2.677065044144723e-16
]
] | [
[
4.371979,
0,
2.677065044144723e-16
],
[
-2.677065044144723e-16,
4.371979,
2.677065044144723e-16
],
[
0,
0,
5.91011
]
] | [
11,
57,
34,
34
] | [
1,
1,
1
] | -1.911078 | 1.1185 | 0.072169 | 123 | 123 | [
"La",
"Na",
"Se"
] |
mp-1224153 | mp-1224153 | HoNO4 | # generated using pymatgen
data_HoNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90979223
_cell_length_b 3.90979223
_cell_length_c 10.03181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.49442350
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNO4
_chemical_formula_sum 'Ho2 N2 O8'
_cell_volume 153.29887094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29123300 0.20876700 0.11294400 1
Ho Ho1 1 0.79123300 0.70876700 0.88705600 1
N N2 1 0.16739300 0.33260700 0.66698300 1
N N3 1 0.66739300 0.83260700 0.33301700 1
O O4 1 0.28074100 0.21925900 0.56445400 1
O O5 1 0.78074100 0.71925900 0.43554600 1
O O6 1 0.27965500 0.72034500 0.00000000 1
O O7 1 0.77965500 0.22034500 0.00000000 1
O O8 1 0.39930100 0.70232300 0.27238400 1
O O9 1 0.79767700 0.10069900 0.27238400 1
O O10 1 0.89930100 0.20232300 0.72761600 1
O O11 1 0.29767700 0.60069900 0.72761600 1
| # generated using pymatgen
data_HoNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45670401
_cell_length_b 5.60091801
_cell_length_c 10.03181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNO4
_chemical_formula_sum 'Ho4 N4 O16'
_cell_volume 306.59774258
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.04123300 0.88705600 1.0
Ho Ho1 1 0.75000000 0.04123300 0.11294400 1.0
Ho Ho2 1 0.75000000 0.54123300 0.88705600 1.0
Ho Ho3 1 0.25000000 0.54123300 0.11294400 1.0
N N4 1 0.25000000 0.91739300 0.33301700 1.0
N N5 1 0.75000000 0.91739300 0.66698300 1.0
N N6 1 0.75000000 0.41739300 0.33301700 1.0
N N7 1 0.25000000 0.41739300 0.66698300 1.0
O O8 1 0.25000000 0.03074100 0.43554600 1.0
O O9 1 0.75000000 0.03074100 0.56445400 1.0
O O10 1 0.50000000 0.77965500 0.00000000 1.0
O O11 1 0.50000000 0.27965500 0.00000000 1.0
O O12 1 0.55081200 0.84848900 0.72761600 1.0
O O13 1 0.44918800 0.34848900 0.72761600 1.0
O O14 1 0.55081200 0.34848900 0.27238400 1.0
O O15 1 0.44918800 0.84848900 0.27238400 1.0
O O16 1 0.75000000 0.53074100 0.43554600 1.0
O O17 1 0.25000000 0.53074100 0.56445400 1.0
O O18 1 0.00000000 0.27965500 0.00000000 1.0
O O19 1 0.00000000 0.77965500 0.00000000 1.0
O O20 1 0.05081200 0.34848900 0.72761600 1.0
O O21 1 0.94918800 0.84848900 0.72761600 1.0
O O22 1 0.05081200 0.84848900 0.27238400 1.0
O O23 1 0.94918800 0.34848900 0.27238400 1.0
| [
[
0.7865397229354786,
1.1382732256374701,
8.898778138415999
],
[
2.6904528251159636,
3.0925044179087267,
1.1330328615840017
],
[
1.2833558653138157,
0.6542492439357249,
3.340763603787
],
[
3.187268967494301,
2.608480436206982,
6.6910473962129995
],
[
... | [
[
3.9097922299999994,
0,
2.3940572699003457e-16
],
[
-0.10196602563902926,
3.9084623845425135,
2.394057269900346e-16
],
[
0,
0,
10.031811
]
] | [
67,
67,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.150032 | 2.7879 | 0.020935 | 39 | 39 | [
"Ho",
"N",
"O"
] |
mp-1114444 | mp-1114444 | Rb2NaLuCl6 | # generated using pymatgen
data_Rb2NaLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55761385
_cell_length_b 7.55761385
_cell_length_c 7.55761385
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaLuCl6
_chemical_formula_sum 'Rb2 Na1 Lu1 Cl6'
_cell_volume 305.23834922
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75872500 0.24127500 0.24127500 1
Cl Cl5 1 0.24127500 0.24127500 0.75872500 1
Cl Cl6 1 0.24127500 0.75872500 0.75872500 1
Cl Cl7 1 0.24127500 0.75872500 0.24127500 1
Cl Cl8 1 0.75872500 0.24127500 0.75872500 1
Cl Cl9 1 0.75872500 0.75872500 0.24127500 1
| # generated using pymatgen
data_Rb2NaLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68808001
_cell_length_b 10.68808001
_cell_length_c 10.68808001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaLuCl6
_chemical_formula_sum 'Rb8 Na4 Lu4 Cl24'
_cell_volume 1220.95339888
_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
Lu Lu12 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24127500 0.00000000 1.0
Cl Cl17 1 0.74127500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75872500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74127500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25872500 1.0
Cl Cl21 1 0.75872500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74127500 0.50000000 1.0
Cl Cl23 1 0.74127500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25872500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24127500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75872500 1.0
Cl Cl27 1 0.75872500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24127500 0.50000000 1.0
Cl Cl29 1 0.24127500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75872500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24127500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75872500 1.0
Cl Cl33 1 0.25872500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74127500 0.00000000 1.0
Cl Cl35 1 0.24127500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25872500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74127500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25872500 1.0
Cl Cl39 1 0.25872500 0.50000000 0.00000000 1.0
| [
[
2.181695195364372,
1.5426914671242575,
3.778806925000001
],
[
6.545085586093116,
4.62807440137277,
11.336420774999999
],
[
4.3633903907287435,
3.0853829342485137,
7.557613849999998
],
[
0,
0,
0
],
[
3.234472211887448,
4.681914333575407,
5... | [
[
6.5450855860931165,
0,
3.778806924999999
],
[
2.1816951953643704,
6.1707658684970275,
3.7788069250000005
],
[
0,
0,
7.557613849999999
]
] | [
37,
37,
11,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.468076 | 5.219 | 0 | 225 | 225 | [
"Cl",
"Lu",
"Na",
"Rb"
] |
mp-1080094 | mp-1080094 | SrHg3 | # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14218238
_cell_length_b 7.14218238
_cell_length_c 5.33711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.00870625
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg3
_chemical_formula_sum 'Sr2 Hg6'
_cell_volume 228.30577137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66608600 0.33391400 0.25000000 1
Sr Sr1 1 0.33391400 0.66608600 0.75000000 1
Hg Hg2 1 0.68977900 0.84534100 0.25000000 1
Hg Hg3 1 0.15718700 0.84281300 0.25000000 1
Hg Hg4 1 0.15465900 0.31022100 0.25000000 1
Hg Hg5 1 0.31022100 0.15465900 0.75000000 1
Hg Hg6 1 0.84281300 0.15718700 0.75000000 1
Hg Hg7 1 0.84534100 0.68977900 0.75000000 1
| # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81495600
_cell_length_b 12.55386201
_cell_length_c 5.33711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg3
_chemical_formula_sum 'Sr4 Hg12'
_cell_volume 456.61154317
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.33391400 0.75000000 1.0
Sr Sr1 1 0.50000000 0.16608600 0.25000000 1.0
Sr Sr2 1 0.50000000 0.83391400 0.75000000 1.0
Sr Sr3 1 0.00000000 0.66608600 0.25000000 1.0
Hg Hg4 1 0.76756000 0.07778100 0.75000000 1.0
Hg Hg5 1 0.50000000 0.34281300 0.75000000 1.0
Hg Hg6 1 0.23244000 0.07778100 0.75000000 1.0
Hg Hg7 1 0.73244000 0.42221900 0.25000000 1.0
Hg Hg8 1 0.00000000 0.15718700 0.25000000 1.0
Hg Hg9 1 0.26756000 0.42221900 0.25000000 1.0
Hg Hg10 1 0.26756000 0.57778100 0.75000000 1.0
Hg Hg11 1 0.00000000 0.84281300 0.75000000 1.0
Hg Hg12 1 0.73244000 0.57778100 0.75000000 1.0
Hg Hg13 1 0.23244000 0.92221900 0.25000000 1.0
Hg Hg14 1 0.50000000 0.65718700 0.25000000 1.0
Hg Hg15 1 0.76756000 0.92221900 0.25000000 1.0
| [
[
4.002835500000001,
1.9999268145644682,
3.6840744448560603
],
[
1.3342785000000021,
3.9894201866528163,
0.20674701701957027
],
[
4.002835500000001,
1.8580212160646272,
0.10241174001610061
],
[
4.0028355000000015,
5.047899514136944,
2.1565766869827248
],... | [
[
5.337114,
0,
3.268039788392263e-16
],
[
2.2930626455872487e-15,
5.989347001217285,
-3.251360918124372
],
[
0,
0,
7.142182380000001
]
] | [
38,
38,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.421073 | 0 | 0.004651 | 63 | 63 | [
"Hg",
"Sr"
] |
mp-1207120 | mp-1207120 | Ba2LiIO6 | # generated using pymatgen
data_Ba2LiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87460920
_cell_length_b 5.87460920
_cell_length_c 5.87460920
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiIO6
_chemical_formula_sum 'Ba2 Li1 I1 O6'
_cell_volume 143.35800372
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
I I3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76978600 0.23021400 0.23021400 1
O O5 1 0.23021400 0.76978600 0.76978600 1
O O6 1 0.23021400 0.76978600 0.23021400 1
O O7 1 0.76978600 0.23021400 0.76978600 1
O O8 1 0.23021400 0.23021400 0.76978600 1
O O9 1 0.76978600 0.76978600 0.23021400 1
| # generated using pymatgen
data_Ba2LiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30795200
_cell_length_b 8.30795200
_cell_length_c 8.30795200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiIO6
_chemical_formula_sum 'Ba8 Li4 I4 O24'
_cell_volume 573.43201576
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 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
I I12 1 0.00000000 0.00000000 0.00000000 1.0
I I13 1 0.00000000 0.50000000 0.50000000 1.0
I I14 1 0.50000000 0.00000000 0.50000000 1.0
I I15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23021400 0.00000000 1.0
O O17 1 0.00000000 0.76978600 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73021400 1.0
O O19 1 0.00000000 0.50000000 0.26978600 1.0
O O20 1 0.73021400 0.50000000 0.00000000 1.0
O O21 1 0.76978600 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73021400 0.50000000 1.0
O O23 1 0.00000000 0.26978600 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23021400 1.0
O O25 1 0.00000000 0.00000000 0.76978600 1.0
O O26 1 0.73021400 0.00000000 0.50000000 1.0
O O27 1 0.76978600 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23021400 0.50000000 1.0
O O29 1 0.50000000 0.76978600 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23021400 1.0
O O31 1 0.50000000 0.50000000 0.76978600 1.0
O O32 1 0.23021400 0.50000000 0.50000000 1.0
O O33 1 0.26978600 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73021400 0.00000000 1.0
O O35 1 0.50000000 0.26978600 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73021400 1.0
O O37 1 0.50000000 0.00000000 0.26978600 1.0
O O38 1 0.23021400 0.00000000 0.00000000 1.0
O O39 1 0.26978600 0.50000000 0.00000000 1.0
| [
[
5.087560804505779,
3.597448744564924,
8.811913800000001
],
[
1.6958536015019263,
1.1991495815216415,
2.937304600000001
],
[
3.3917072030038526,
2.398299163043283,
5.874609200000001
],
[
0,
0,
0
],
[
2.476672083534255,
3.6923542390448723,
... | [
[
5.087560804505778,
0,
2.9373046000000005
],
[
1.6958536015019263,
4.796598326086564,
2.9373046000000005
],
[
0,
0,
5.8746092
]
] | [
56,
56,
3,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.235184 | 2.0784 | 0 | 225 | 225 | [
"Ba",
"I",
"Li",
"O"
] |
mp-861744 | mp-861744 | Pu2HgBi | # generated using pymatgen
data_Pu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42954205
_cell_length_b 5.42954205
_cell_length_c 5.42954205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2HgBi
_chemical_formula_sum 'Pu2 Hg1 Bi1'
_cell_volume 113.18128079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pu Pu1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67853200
_cell_length_b 7.67853200
_cell_length_c 7.67853200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2HgBi
_chemical_formula_sum 'Pu8 Hg4 Bi4'
_cell_volume 452.72512397
_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
Pu Pu0 1 0.75000000 0.25000000 0.75000000 1.0
Pu Pu1 1 0.75000000 0.25000000 0.25000000 1.0
Pu Pu2 1 0.75000000 0.75000000 0.25000000 1.0
Pu Pu3 1 0.75000000 0.75000000 0.75000000 1.0
Pu Pu4 1 0.25000000 0.25000000 0.25000000 1.0
Pu Pu5 1 0.25000000 0.25000000 0.75000000 1.0
Pu Pu6 1 0.25000000 0.75000000 0.75000000 1.0
Pu Pu7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.702121346215839,
3.3249018898712377,
8.144313075000001
],
[
1.5673737820719467,
1.1083006299570797,
2.7147710250000006
],
[
0,
0,
0
],
[
3.134747564143893,
2.216601259914159,
5.42954205
]
] | [
[
4.702121346215839,
0,
2.7147710250000006
],
[
1.5673737820719464,
4.433202519828317,
2.7147710250000006
],
[
0,
0,
5.42954205
]
] | [
94,
94,
80,
83
] | [
1,
1,
1
] | -0.281339 | 0 | 0.012112 | 225 | 225 | [
"Bi",
"Hg",
"Pu"
] |
mp-29976 | mp-29976 | Na3BS3 | # generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83143939
_cell_length_b 6.83143939
_cell_length_c 8.44995169
_cell_angle_alpha 65.82252828
_cell_angle_beta 65.82252828
_cell_angle_gamma 58.69666747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BS3
_chemical_formula_sum 'Na6 B2 S6'
_cell_volume 297.43037020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38159900 0.81201700 0.99562900 1
Na Na1 1 0.81201700 0.38159900 0.49562900 1
Na Na2 1 0.00000000 0.50000000 0.00000000 1
Na Na3 1 0.50000000 0.00000000 0.50000000 1
Na Na4 1 0.61840100 0.18798300 0.00437100 1
Na Na5 1 0.18798300 0.61840100 0.50437100 1
B B6 1 0.92193100 0.07806900 0.25000000 1
B B7 1 0.07806900 0.92193100 0.75000000 1
S S8 1 0.07736600 0.19280300 0.74681900 1
S S9 1 0.80719700 0.92263400 0.75318100 1
S S10 1 0.92263400 0.80719700 0.25318100 1
S S11 1 0.19280300 0.07736600 0.24681900 1
S S12 1 0.35607800 0.64392200 0.75000000 1
S S13 1 0.64392200 0.35607800 0.25000000 1
| # generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90933201
_cell_length_b 6.69642200
_cell_length_c 8.44995169
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.02580605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BS3
_chemical_formula_sum 'Na12 B4 S12'
_cell_volume 594.86074149
_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 0.40319200 0.21520900 0.99562900 1.0
Na Na1 1 0.90319200 0.28479100 0.49562900 1.0
Na Na2 1 0.75000000 0.25000000 0.00000000 1.0
Na Na3 1 0.25000000 0.25000000 0.50000000 1.0
Na Na4 1 0.59680800 0.78479100 0.00437100 1.0
Na Na5 1 0.09680800 0.71520900 0.50437100 1.0
Na Na6 1 0.90319200 0.71520900 0.99562900 1.0
Na Na7 1 0.40319200 0.78479100 0.49562900 1.0
Na Na8 1 0.25000000 0.75000000 0.00000000 1.0
Na Na9 1 0.75000000 0.75000000 0.50000000 1.0
Na Na10 1 0.09680800 0.28479100 0.00437100 1.0
Na Na11 1 0.59680800 0.21520900 0.50437100 1.0
B B12 1 0.00000000 0.07806900 0.25000000 1.0
B B13 1 0.00000000 0.92193100 0.75000000 1.0
B B14 1 0.50000000 0.57806900 0.25000000 1.0
B B15 1 0.50000000 0.42193100 0.75000000 1.0
S S16 1 0.36491550 0.55771850 0.74681900 1.0
S S17 1 0.13508450 0.05771850 0.75318100 1.0
S S18 1 0.63508450 0.44228150 0.25318100 1.0
S S19 1 0.86491550 0.94228150 0.24681900 1.0
S S20 1 0.00000000 0.64392200 0.75000000 1.0
S S21 1 0.00000000 0.35607800 0.25000000 1.0
S S22 1 0.86491550 0.05771850 0.74681900 1.0
S S23 1 0.63508450 0.55771850 0.75318100 1.0
S S24 1 0.13508450 0.94228150 0.25318100 1.0
S S25 1 0.36491550 0.44228150 0.24681900 1.0
S S26 1 0.50000000 0.14392200 0.75000000 1.0
S S27 1 0.50000000 0.85607800 0.25000000 1.0
| [
[
6.984914047574746,
4.6655106775586,
12.759523764471778
],
[
3.109499277931933,
1.7882477081297339,
6.037357218448037
],
[
4.302878911684937,
2.877262969428866,
11.11431031971208
],
[
0,
0,
4.206713959450799
],
[
1.6208437757951268,
1.08901526... | [
[
6.1433149671197045,
0,
2.6649106699654928
],
[
2.4624428562501692,
5.754525938857732,
2.736854131655467
],
[
0,
0,
8.4134279189016
]
] | [
11,
11,
11,
11,
11,
11,
5,
5,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.163867 | 2.6404 | 0 | 15 | 15 | [
"B",
"Na",
"S"
] |
mp-753478 | mp-753478 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77310200
_cell_length_b 5.81773500
_cell_length_c 6.03810531
_cell_angle_alpha 81.80185530
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 200.72566046
_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 0.51944300 0.28939800 0.30024300 1
Bi Bi1 1 0.98055700 0.78939800 0.30024300 1
Bi Bi2 1 0.01944300 0.21060200 0.69975700 1
Bi Bi3 1 0.48055700 0.71060200 0.69975700 1
O O4 1 0.24749100 0.01040700 0.46936000 1
O O5 1 0.25250900 0.51040700 0.46936000 1
O O6 1 0.74749100 0.48959300 0.53064000 1
O O7 1 0.75250900 0.98959300 0.53064000 1
F F8 1 0.81612400 0.13520600 0.06076300 1
F F9 1 0.68387600 0.63520600 0.06076300 1
F F10 1 0.31612400 0.36479400 0.93923700 1
F F11 1 0.18387600 0.86479400 0.93923700 1
| # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81773500
_cell_length_b 5.77310200
_cell_length_c 6.03810531
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.19814470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 200.72566044
_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 0.71060200 0.51944300 0.30024300 1.0
Bi Bi1 1 0.21060200 0.98055700 0.30024300 1.0
Bi Bi2 1 0.78939800 0.01944300 0.69975700 1.0
Bi Bi3 1 0.28939800 0.48055700 0.69975700 1.0
O O4 1 0.98959300 0.24749100 0.46936000 1.0
O O5 1 0.48959300 0.25250900 0.46936000 1.0
O O6 1 0.51040700 0.74749100 0.53064000 1.0
O O7 1 0.01040700 0.75250900 0.53064000 1.0
F F8 1 0.86479400 0.81612400 0.06076300 1.0
F F9 1 0.36479400 0.68387600 0.06076300 1.0
F F10 1 0.63520600 0.31612400 0.93923700 1.0
F F11 1 0.13520600 0.18387600 0.93923700 1.0
| [
[
2.7743045778139996,
4.091847193804861,
1.2233899136716415
],
[
0.11224642218599985,
1.2127058504052777,
1.6381853539593754
],
[
5.660855577814,
4.545576836393888,
3.5703290754651564
],
[
2.9987974221859997,
1.6664354929943046,
3.98512451575289
],
[
... | [
[
5.773102,
0,
3.5350054427255914e-16
],
[
-3.5259312304871094e-16,
5.758282686799165,
-0.8295908805754674
],
[
0,
0,
6.03810531
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.19727 | 2.5886 | 0.018685 | 14 | 14 | [
"Bi",
"F",
"O"
] |
mp-1113283 | mp-1113283 | Cs2InSbI6 | # generated using pymatgen
data_Cs2InSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89448690
_cell_length_b 8.89448690
_cell_length_c 8.89448690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InSbI6
_chemical_formula_sum 'Cs2 In1 Sb1 I6'
_cell_volume 497.56256863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75753300 0.24246700 0.24246700 1
I I5 1 0.24246700 0.24246700 0.75753300 1
I I6 1 0.24246700 0.75753300 0.75753300 1
I I7 1 0.24246700 0.75753300 0.24246700 1
I I8 1 0.75753300 0.24246700 0.75753300 1
I I9 1 0.75753300 0.75753300 0.24246700 1
| # generated using pymatgen
data_Cs2InSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57870400
_cell_length_b 12.57870400
_cell_length_c 12.57870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InSbI6
_chemical_formula_sum 'Cs8 In4 Sb4 I24'
_cell_volume 1990.25027656
_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
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24246700 0.00000000 1.0
I I17 1 0.74246700 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75753300 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74246700 1.0
I I20 1 0.00000000 0.50000000 0.25753300 1.0
I I21 1 0.75753300 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74246700 0.50000000 1.0
I I23 1 0.74246700 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25753300 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24246700 1.0
I I26 1 0.00000000 0.00000000 0.75753300 1.0
I I27 1 0.75753300 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24246700 0.50000000 1.0
I I29 1 0.24246700 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75753300 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24246700 1.0
I I32 1 0.50000000 0.50000000 0.75753300 1.0
I I33 1 0.25753300 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74246700 0.00000000 1.0
I I35 1 0.24246700 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25753300 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74246700 1.0
I I38 1 0.50000000 0.00000000 0.25753300 1.0
I I39 1 0.25753300 0.50000000 0.00000000 1.0
| [
[
2.5676172030092994,
1.8155795357391111,
4.447243449999998
],
[
7.702851609027899,
5.446738607217338,
13.341730349999999
],
[
5.135234406018598,
3.6311590714782254,
8.894486899999999
],
[
0,
0,
0
],
[
3.8127420837334087,
5.501445649788227,
... | [
[
7.702851609027901,
0,
4.447243449999999
],
[
2.567617203009299,
7.262318142956451,
4.447243449999999
],
[
0,
0,
8.8944869
]
] | [
55,
55,
49,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.10587 | 0.6012 | 0.033655 | 225 | 225 | [
"Cs",
"I",
"In",
"Sb"
] |
mp-18 | mp-18 | Tb | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64038398
_cell_length_b 3.64038398
_cell_length_c 5.66358500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_chemical_formula_sum Tb2
_cell_volume 65.00046225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.25000000 1
Tb Tb1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64038398
_cell_length_b 3.64038398
_cell_length_c 5.66358500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_chemical_formula_sum Tb2
_cell_volume 65.00046202
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.25000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
1.8201920001795109,
1.0508883334442525,
4.247688750000001
],
[
-1.244944295814344e-15,
2.101776666888506,
1.4158962499999999
]
] | [
[
3.6403840003590218,
0,
1.0312368578204698e-15
],
[
-1.820192000179512,
3.152665000332758,
2.229092294387151e-16
],
[
0,
0,
5.663585
]
] | [
65,
65
] | [
1,
1,
1
] | 0.018911 | 0 | 0.018911 | 194 | 194 | [
"Tb"
] |
mp-696931 | mp-696931 | TlCuHSeO5 | # generated using pymatgen
data_TlCuHSeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10820700
_cell_length_b 4.66586200
_cell_length_c 9.36250439
_cell_angle_alpha 82.61861992
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuHSeO5
_chemical_formula_sum 'Tl2 Cu2 H2 Se2 O10'
_cell_volume 264.62060738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.90788700 0.38535100 1
Tl Tl1 1 0.75000000 0.09211300 0.61464900 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.25000000 0.60370300 0.11085700 1
H H5 1 0.75000000 0.39629700 0.88914300 1
Se Se6 1 0.25000000 0.51276100 0.76726500 1
Se Se7 1 0.75000000 0.48723900 0.23273500 1
O O8 1 0.25000000 0.81603000 0.10101900 1
O O9 1 0.75000000 0.18397000 0.89898100 1
O O10 1 0.47919400 0.70219900 0.78156900 1
O O11 1 0.97919400 0.29780100 0.21843100 1
O O12 1 0.52080600 0.29780100 0.21843100 1
O O13 1 0.02080600 0.70219900 0.78156900 1
O O14 1 0.25000000 0.34891900 0.61951100 1
O O15 1 0.75000000 0.65108100 0.38048900 1
O O16 1 0.25000000 0.25041900 0.92224100 1
O O17 1 0.75000000 0.74958100 0.07775900 1
| # generated using pymatgen
data_TlCuHSeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66586200
_cell_length_b 6.10820700
_cell_length_c 9.36250439
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.38138008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuHSeO5
_chemical_formula_sum 'Tl2 Cu2 H2 Se2 O10'
_cell_volume 264.62060728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.90788700 0.75000000 0.61464900 1.0
Tl Tl1 1 0.09211300 0.25000000 0.38535100 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
H H4 1 0.60370300 0.75000000 0.88914300 1.0
H H5 1 0.39629700 0.25000000 0.11085700 1.0
Se Se6 1 0.51276100 0.75000000 0.23273500 1.0
Se Se7 1 0.48723900 0.25000000 0.76726500 1.0
O O8 1 0.81603000 0.75000000 0.89898100 1.0
O O9 1 0.18397000 0.25000000 0.10101900 1.0
O O10 1 0.70219900 0.52080600 0.21843100 1.0
O O11 1 0.29780100 0.02080600 0.78156900 1.0
O O12 1 0.29780100 0.47919400 0.78156900 1.0
O O13 1 0.70219900 0.97919400 0.21843100 1.0
O O14 1 0.34891900 0.75000000 0.38048900 1.0
O O15 1 0.65108100 0.25000000 0.61951100 1.0
O O16 1 0.25041900 0.75000000 0.07775900 1.0
O O17 1 0.74958100 0.25000000 0.92224100 1.0
| [
[
4.200970951729275,
1.52705175,
5.210431293816599
],
[
0.4262248906269596,
4.58115525,
3.552634325727925
],
[
-1.8700990377698644e-16,
3.0541035,
9.36250439
],
[
0,
0,
0
],
[
2.793452011617986,
1.5270517499999998,
7.962722256797488
],
... | [
[
4.627195842356235,
0,
-0.599438770455476
],
[
-3.7401980755397287e-16,
6.108207,
3.7401980755397287e-16
],
[
0,
0,
9.36250439
]
] | [
81,
81,
29,
29,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.131607 | 0 | 0.019204 | 11 | 11 | [
"Cu",
"H",
"O",
"Se",
"Tl"
] |
mp-779900 | mp-779900 | Li4Co2Ni3O10 | # generated using pymatgen
data_Li4Co2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99281500
_cell_length_b 5.05357116
_cell_length_c 7.58081049
_cell_angle_alpha 101.69934284
_cell_angle_beta 108.80537998
_cell_angle_gamma 100.99190554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co2Ni3O10
_chemical_formula_sum 'Li4 Co2 Ni3 O10'
_cell_volume 170.40576928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69466500 0.60968000 0.21967100 1
Li Li1 1 0.09015400 0.77410500 0.59218500 1
Li Li2 1 0.90984600 0.22589500 0.40781500 1
Li Li3 1 0.30533500 0.39032000 0.78032900 1
Co Co4 1 0.30558600 0.89677200 0.30910000 1
Co Co5 1 0.69441400 0.10322800 0.69090000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.10416300 0.30430700 0.10378800 1
Ni Ni8 1 0.89583700 0.69569300 0.89621200 1
O O9 1 0.92129600 0.94690800 0.15205800 1
O O10 1 0.67513900 0.88819100 0.45143700 1
O O11 1 0.29906800 0.67597500 0.06158800 1
O O12 1 0.52315900 0.78655300 0.76887800 1
O O13 1 0.09999300 0.57464000 0.33181100 1
O O14 1 0.90000700 0.42536000 0.66818900 1
O O15 1 0.47684100 0.21344700 0.23112200 1
O O16 1 0.70093200 0.32402500 0.93841200 1
O O17 1 0.32486100 0.11180900 0.54856300 1
O O18 1 0.07870400 0.05309200 0.84794200 1
| # generated using pymatgen
data_Li4Co2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99281500
_cell_length_b 5.05357116
_cell_length_c 7.58081049
_cell_angle_alpha 101.69934284
_cell_angle_beta 108.80537998
_cell_angle_gamma 100.99190554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co2Ni3O10
_chemical_formula_sum 'Li4 Co2 Ni3 O10'
_cell_volume 170.40576940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69466500 0.60968000 0.21967100 1.0
Li Li1 1 0.09015400 0.77410500 0.59218500 1.0
Li Li2 1 0.90984600 0.22589500 0.40781500 1.0
Li Li3 1 0.30533500 0.39032000 0.78032900 1.0
Co Co4 1 0.30558600 0.89677200 0.30910000 1.0
Co Co5 1 0.69441400 0.10322800 0.69090000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.10416300 0.30430700 0.10378800 1.0
Ni Ni8 1 0.89583700 0.69569300 0.89621200 1.0
O O9 1 0.92129600 0.94690800 0.15205800 1.0
O O10 1 0.67513900 0.88819100 0.45143700 1.0
O O11 1 0.29906800 0.67597500 0.06158800 1.0
O O12 1 0.52315900 0.78655300 0.76887800 1.0
O O13 1 0.09999300 0.57464000 0.33181100 1.0
O O14 1 0.90000700 0.42536000 0.66818900 1.0
O O15 1 0.47684100 0.21344700 0.23112200 1.0
O O16 1 0.70093200 0.32402500 0.93841200 1.0
O O17 1 0.32486100 0.11180900 0.54856300 1.0
O O18 1 0.07870400 0.05309200 0.84794200 1.0
| [
[
2.4498428085427038,
2.899678935256133,
-0.0775145600284087
],
[
-0.6319997518801826,
3.681695253537018,
3.5508844036870744
],
[
3.9914321650319713,
1.0743717574460114,
1.3957260216641463
],
[
0.9095896046090849,
1.856388075726896,
5.024124985379631
],
... | [
[
4.726293521119273,
0,
-1.6094567954595687
],
[
-1.3668611079674844,
4.756067010983029,
-1.0247432691892102
],
[
0,
0,
7.58081049
]
] | [
3,
3,
3,
3,
27,
27,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.457686 | 0 | 0.056716 | 2 | 2 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1227206 | mp-1227206 | CaPbSe2 | # generated using pymatgen
data_CaPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31994300
_cell_length_b 4.31994300
_cell_length_c 6.12844900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbSe2
_chemical_formula_sum 'Ca1 Pb1 Se2'
_cell_volume 114.36854850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CaPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31994300
_cell_length_b 4.31994300
_cell_length_c 6.12844900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPbSe2
_chemical_formula_sum 'Ca1 Pb1 Se2'
_cell_volume 114.36854850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
3.0642245
],
[
2.1599715,
2.1599715,
2.6452021837245074e-16
],
[
0,
0,
0
],
[
2.1599715,
2.1599715,
3.0642245000000004
]
] | [
[
4.319943,
0,
2.6452021837245074e-16
],
[
-2.6452021837245074e-16,
4.319943,
2.6452021837245074e-16
],
[
0,
0,
6.128449
]
] | [
20,
82,
34,
34
] | [
1,
1,
1
] | -1.517755 | 1.8377 | 0.009724 | 123 | 123 | [
"Ca",
"Pb",
"Se"
] |
mp-23875 | mp-23875 | CuH4(ClO)2 | # generated using pymatgen
data_CuH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89677300
_cell_length_b 7.45907700
_cell_length_c 8.06117200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4(ClO)2
_chemical_formula_sum 'Cu2 H8 Cl4 O4'
_cell_volume 234.30868440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.12750600 0.08577600 0.68815600 1
H H3 1 0.12750600 0.41422400 0.81184400 1
H H4 1 0.87249400 0.91422400 0.31184400 1
H H5 1 0.87249400 0.58577600 0.18815600 1
H H6 1 0.12750600 0.41422400 0.18815600 1
H H7 1 0.87249400 0.91422400 0.68815600 1
H H8 1 0.87249400 0.58577600 0.81184400 1
H H9 1 0.12750600 0.08577600 0.31184400 1
Cl Cl10 1 0.64882300 0.74646000 0.50000000 1
Cl Cl11 1 0.35117700 0.24646000 0.00000000 1
Cl Cl12 1 0.35117700 0.25354000 0.50000000 1
Cl Cl13 1 0.64882300 0.75354000 0.00000000 1
O O14 1 0.00000000 0.00000000 0.75882900 1
O O15 1 0.00000000 0.50000000 0.25882900 1
O O16 1 0.00000000 0.50000000 0.74117100 1
O O17 1 0.00000000 0.00000000 0.24117100 1
| # generated using pymatgen
data_CuH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89677300
_cell_length_b 7.45907700
_cell_length_c 8.06117200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4(ClO)2
_chemical_formula_sum 'Cu2 H8 Cl4 O4'
_cell_volume 234.30868440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
H H2 1 0.12750600 0.08577600 0.68815600 1.0
H H3 1 0.12750600 0.41422400 0.81184400 1.0
H H4 1 0.87249400 0.91422400 0.31184400 1.0
H H5 1 0.87249400 0.58577600 0.18815600 1.0
H H6 1 0.12750600 0.41422400 0.18815600 1.0
H H7 1 0.87249400 0.91422400 0.68815600 1.0
H H8 1 0.87249400 0.58577600 0.81184400 1.0
H H9 1 0.12750600 0.08577600 0.31184400 1.0
Cl Cl10 1 0.64882300 0.74646000 0.50000000 1.0
Cl Cl11 1 0.35117700 0.24646000 0.00000000 1.0
Cl Cl12 1 0.35117700 0.25354000 0.50000000 1.0
Cl Cl13 1 0.64882300 0.75354000 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.75882900 1.0
O O15 1 0.00000000 0.50000000 0.25882900 1.0
O O16 1 0.00000000 0.50000000 0.74117100 1.0
O O17 1 0.00000000 0.00000000 0.24117100 1.0
| [
[
-2.28368369316091e-16,
3.7295385,
4.030586
],
[
0,
0,
0
],
[
0.496861938138,
0.639809788752,
5.547343878832
],
[
0.4968619381379999,
3.0897287112479996,
6.544414121168
],
[
3.3999110618619994,
6.819267211248,
2.5138281211680003
],
[
... | [
[
3.896773,
0,
2.3860852907269146e-16
],
[
-4.56736738632182e-16,
7.459077,
4.56736738632182e-16
],
[
0,
0,
8.061172
]
] | [
29,
29,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.119285 | 0.4873 | 0.040713 | 53 | 53 | [
"Cl",
"Cu",
"H",
"O"
] |
mp-755566 | mp-755566 | Li2CrO2 | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51593788
_cell_length_b 6.32507048
_cell_length_c 5.86424375
_cell_angle_alpha 89.99973843
_cell_angle_beta 89.99960867
_cell_angle_gamma 78.28318474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO2
_chemical_formula_sum 'Li8 Cr4 O8'
_cell_volume 200.33270558
_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 0.63144400 0.32755600 0.49990000 1
Li Li1 1 0.63143900 0.82755800 0.75000700 1
Li Li2 1 0.63144200 0.32756000 0.99990800 1
Li Li3 1 0.63144300 0.82755600 0.25001700 1
Li Li4 1 0.36856300 0.67244300 0.49990100 1
Li Li5 1 0.36856400 0.17244200 0.75001100 1
Li Li6 1 0.36856500 0.67244100 0.99991000 1
Li Li7 1 0.36856200 0.17244200 0.25001700 1
Cr Cr8 1 0.00000100 0.50000000 0.24770100 1
Cr Cr9 1 0.99999700 0.99999700 0.50237600 1
Cr Cr10 1 0.99999200 0.50000800 0.74773300 1
Cr Cr11 1 0.99999200 0.99999600 0.00234200 1
O O12 1 0.25978300 0.38771000 0.49891000 1
O O13 1 0.25979300 0.88771100 0.75113800 1
O O14 1 0.25979500 0.38771200 0.99890600 1
O O15 1 0.25978300 0.88771200 0.25113300 1
O O16 1 0.74021700 0.61228900 0.49891000 1
O O17 1 0.74020100 0.11229000 0.75113800 1
O O18 1 0.74020900 0.61228700 0.99890600 1
O O19 1 0.74021900 0.11228700 0.25113400 1
| # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32507048
_cell_length_b 2.93212187
_cell_length_c 5.51593788
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.71681526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO2
_chemical_formula_sum 'Li4 Cr2 O4'
_cell_volume 100.16635278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82755725 0.50000000 0.86855350 1.0
Li Li1 1 0.67244275 0.00000000 0.13144650 1.0
Li Li2 1 0.32755725 0.00000000 0.86855350 1.0
Li Li3 1 0.17244275 0.50000000 0.13144650 1.0
Cr Cr4 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.88771100 0.50000000 0.24020700 1.0
O O7 1 0.61228900 0.00000000 0.75979300 1.0
O O8 1 0.38771100 0.00000000 0.24020700 1.0
O O9 1 0.11228900 0.50000000 0.75979300 1.0
| [
[
1.990589993661937,
2.932708299291147,
4.666106078830901
],
[
1.9906081567147025,
1.4660198877518331,
1.5035570936156792
],
[
1.9905831190206595,
0.0005395104249844625,
4.666069632737302
],
[
1.990604228712264,
4.398083120230498,
1.5035786487918894
],
... | [
[
5.401003684001454,
0,
1.1201472677383162
],
[
0.00003535273164864988,
5.864243749832327,
0.00002677178407842361
],
[
0,
0,
6.32507048
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.032863 | 1.4731 | 0.076374 | 12 | 12 | [
"Cr",
"Li",
"O"
] |
mp-567498 | mp-567498 | Rb2NaTmCl6 | # generated using pymatgen
data_Rb2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58039541
_cell_length_b 7.58039541
_cell_length_c 7.58039541
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTmCl6
_chemical_formula_sum 'Rb2 Na1 Tm1 Cl6'
_cell_volume 308.00699698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.25770700 0.74229300 0.74229300 1
Cl Cl5 1 0.74229300 0.74229300 0.25770700 1
Cl Cl6 1 0.74229300 0.25770700 0.25770700 1
Cl Cl7 1 0.74229300 0.25770700 0.74229300 1
Cl Cl8 1 0.25770700 0.74229300 0.25770700 1
Cl Cl9 1 0.25770700 0.25770700 0.74229300 1
| # generated using pymatgen
data_Rb2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72029800
_cell_length_b 10.72029800
_cell_length_c 10.72029800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTmCl6
_chemical_formula_sum 'Rb8 Na4 Tm4 Cl24'
_cell_volume 1232.02798686
_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
Na Na8 1 0.00000000 0.00000000 0.00000000 1.0
Na Na9 1 0.00000000 0.50000000 0.50000000 1.0
Na Na10 1 0.50000000 0.00000000 0.50000000 1.0
Na Na11 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm12 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm13 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm14 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.74229300 0.00000000 1.0
Cl Cl17 1 0.74229300 0.00000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.25770700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.24229300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.75770700 1.0
Cl Cl21 1 0.75770700 0.50000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.24229300 0.50000000 1.0
Cl Cl23 1 0.74229300 0.50000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.75770700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.74229300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.25770700 1.0
Cl Cl27 1 0.75770700 0.00000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.74229300 0.50000000 1.0
Cl Cl29 1 0.24229300 0.00000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.25770700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.74229300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.25770700 1.0
Cl Cl33 1 0.25770700 0.50000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.24229300 0.00000000 1.0
Cl Cl35 1 0.24229300 0.50000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.75770700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.24229300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.75770700 1.0
Cl Cl39 1 0.25770700 0.00000000 0.00000000 1.0
| [
[
6.5648149957909565,
4.642025200758922,
11.370593115000004
],
[
2.188271665263653,
1.547341733586309,
3.790197705
],
[
0,
0,
0
],
[
4.376543330527305,
3.0946834671726156,
7.580395410000001
],
[
5.436949143710755,
1.595043184549308,
9.41707... | [
[
6.5648149957909565,
0,
3.7901977050000015
],
[
2.188271665263652,
6.189366934345228,
3.790197705000001
],
[
0,
0,
7.58039541
]
] | [
37,
37,
11,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.468654 | 5.2006 | 0 | 225 | 225 | [
"Cl",
"Na",
"Rb",
"Tm"
] |
mp-568607 | mp-568607 | Al5Mo | # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91853316
_cell_length_b 4.91853316
_cell_length_c 8.87569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5Mo
_chemical_formula_sum 'Al10 Mo2'
_cell_volume 185.95347020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66156000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.66156000 0.00000000 1
Al Al2 1 0.66156000 0.66156000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.75000000 1
Al Al4 1 0.33844000 0.00000000 0.50000000 1
Al Al5 1 0.66666700 0.33333300 0.25000000 1
Al Al6 1 0.33844000 0.33844000 0.00000000 1
Al Al7 1 0.00000000 0.00000000 0.25000000 1
Al Al8 1 0.33333300 0.66666700 0.75000000 1
Al Al9 1 0.00000000 0.33844000 0.50000000 1
Mo Mo10 1 0.33333300 0.66666700 0.25000000 1
Mo Mo11 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91853316
_cell_length_b 4.91853316
_cell_length_c 8.87569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5Mo
_chemical_formula_sum 'Al10 Mo2'
_cell_volume 185.95349947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.66156000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.66156000 0.00000000 1.0
Al Al2 1 0.66156000 0.66156000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.75000000 1.0
Al Al4 1 0.33844000 0.00000000 0.50000000 1.0
Al Al5 1 0.66666667 0.33333333 0.25000000 1.0
Al Al6 1 0.33844000 0.33844000 0.00000000 1.0
Al Al7 1 0.00000000 0.00000000 0.25000000 1.0
Al Al8 1 0.33333333 0.66666667 0.75000000 1.0
Al Al9 1 0.00000000 0.33844000 0.50000000 1.0
Mo Mo10 1 0.33333333 0.66666667 0.25000000 1.0
Mo Mo11 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0.8323139852063757,
1.4416105631676737,
5.734798156300226e-16
],
[
-1.626952015285219,
2.817964437327759,
8.875698
],
[
-0.7946380300788436,
4.259575000495432,
4.437849000000001
],
[
0,
0,
2.2189245
],
[
1.6269520152852184,
2.8179644373277584... | [
[
4.918532000983188,
0,
1.39330671854483e-15
],
[
-2.4592660004915943,
4.259575000495433,
3.0117329454470584e-16
],
[
0,
0,
8.875698
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | [
1,
1,
1
] | -0.242579 | 0 | 0.040949 | 182 | 182 | [
"Al",
"Mo"
] |
mp-1223802 | mp-1223802 | Hf2Al3Zn | # generated using pymatgen
data_Hf2Al3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21311929
_cell_length_b 5.21311929
_cell_length_c 5.21311933
_cell_angle_alpha 61.00933162
_cell_angle_beta 61.00933162
_cell_angle_gamma 61.00933668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Al3Zn
_chemical_formula_sum 'Hf2 Al3 Zn1'
_cell_volume 102.45674326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62485700 0.62485700 0.62485700 1
Hf Hf1 1 0.37514300 0.37514300 0.37514300 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf2Al3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29244782
_cell_length_b 5.29244782
_cell_length_c 12.67120776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Al3Zn
_chemical_formula_sum 'Hf6 Al9 Zn3'
_cell_volume 307.37023745
_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 0.33333333 0.66666667 0.29152367 1.0
Hf Hf1 1 0.33333333 0.66666667 0.04180967 1.0
Hf Hf2 1 0.00000000 0.00000000 0.62485700 1.0
Hf Hf3 1 0.00000000 0.00000000 0.37514300 1.0
Hf Hf4 1 0.66666667 0.33333333 0.95819033 1.0
Hf Hf5 1 0.66666667 0.33333333 0.70847633 1.0
Al Al6 1 0.83333333 0.16666667 0.16666667 1.0
Al Al7 1 0.33333333 0.16666667 0.16666667 1.0
Al Al8 1 0.16666667 0.33333333 0.83333333 1.0
Al Al9 1 0.50000000 0.50000000 0.50000000 1.0
Al Al10 1 0.00000000 0.50000000 0.50000000 1.0
Al Al11 1 0.83333333 0.66666667 0.16666667 1.0
Al Al12 1 0.16666667 0.83333333 0.83333333 1.0
Al Al13 1 0.66666667 0.83333333 0.83333333 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn16 1 0.66666667 0.33333333 0.33333333 1.0
Zn Zn17 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
2.269045914476025,
1.6169016597223758,
3.851358657307571
],
[
3.7794367027553366,
2.693192516957919,
6.415016184572915
],
[
2.279954216354051,
7.113302716800385e-18,
6.476433207970121
],
[
0.7442870922616295,
2.1550470883401474,
1.263313877970122
],
... | [
[
4.559908432708102,
0,
2.5266277559402432
],
[
1.488574184523259,
4.310094176680295,
2.5266277559402437
],
[
0,
0,
5.21311933
]
] | [
72,
72,
13,
13,
13,
30
] | [
1,
1,
1
] | -0.432987 | 0 | 0 | 166 | 166 | [
"Al",
"Hf",
"Zn"
] |
mp-1210556 | mp-1210556 | Lu5In4 | # generated using pymatgen
data_Lu5In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07999806
_cell_length_b 9.07999806
_cell_length_c 6.59232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000041
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5In4
_chemical_formula_sum 'Lu10 In8'
_cell_volume 470.69597799
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.50000000 1
Lu Lu1 1 0.66666700 0.33333300 0.50000000 1
Lu Lu2 1 0.66666700 0.33333300 0.00000000 1
Lu Lu3 1 0.33333300 0.66666700 0.00000000 1
Lu Lu4 1 0.28831700 0.00000000 0.75000000 1
Lu Lu5 1 0.71168300 0.00000000 0.25000000 1
Lu Lu6 1 0.00000000 0.28831700 0.75000000 1
Lu Lu7 1 0.00000000 0.71168300 0.25000000 1
Lu Lu8 1 0.71168300 0.71168300 0.75000000 1
Lu Lu9 1 0.28831700 0.28831700 0.25000000 1
In In10 1 0.00000000 0.00000000 0.50000000 1
In In11 1 0.00000000 0.00000000 0.00000000 1
In In12 1 0.62558300 0.00000000 0.75000000 1
In In13 1 0.37441700 0.00000000 0.25000000 1
In In14 1 0.00000000 0.62558300 0.75000000 1
In In15 1 0.00000000 0.37441700 0.25000000 1
In In16 1 0.37441700 0.37441700 0.75000000 1
In In17 1 0.62558300 0.62558300 0.25000000 1
| # generated using pymatgen
data_Lu5In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07999806
_cell_length_b 9.07999806
_cell_length_c 6.59232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5In4
_chemical_formula_sum 'Lu10 In8'
_cell_volume 470.69598028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.50000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.50000000 1.0
Lu Lu2 1 0.66666667 0.33333333 0.00000000 1.0
Lu Lu3 1 0.33333333 0.66666667 0.00000000 1.0
Lu Lu4 1 0.28831700 0.00000000 0.75000000 1.0
Lu Lu5 1 0.71168300 0.00000000 0.25000000 1.0
Lu Lu6 1 0.00000000 0.28831700 0.75000000 1.0
Lu Lu7 1 0.00000000 0.71168300 0.25000000 1.0
Lu Lu8 1 0.71168300 0.71168300 0.75000000 1.0
Lu Lu9 1 0.28831700 0.28831700 0.25000000 1.0
In In10 1 0.00000000 0.00000000 0.50000000 1.0
In In11 1 0.00000000 0.00000000 0.00000000 1.0
In In12 1 0.62558300 0.00000000 0.75000000 1.0
In In13 1 0.37441700 0.00000000 0.25000000 1.0
In In14 1 0.00000000 0.62558300 0.75000000 1.0
In In15 1 0.00000000 0.37441700 0.25000000 1.0
In In16 1 0.37441700 0.37441700 0.75000000 1.0
In In17 1 0.62558300 0.62558300 0.25000000 1.0
| [
[
3.2961605000000023,
5.242339302523914,
3.75133947409327e-8
],
[
3.296160500000001,
2.621169651261957,
4.539999048756698
],
[
6.592321000000001,
2.621169651261957,
4.539999048756698
],
[
6.592321000000002,
5.242339302523914,
3.75133947409327e-8
],
[
... | [
[
6.592321,
0,
4.0366324058009394e-16
],
[
3.010598424419638e-15,
7.863508953785869,
-4.539998973729907
],
[
0,
0,
9.07999806
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.380878 | 0 | 0 | 193 | 193 | [
"In",
"Lu"
] |
mp-975198 | mp-975198 | RbTl3 | # generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82372721
_cell_length_b 5.82372721
_cell_length_c 5.82372721
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTl3
_chemical_formula_sum 'Rb1 Tl3'
_cell_volume 139.66515682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23599400
_cell_length_b 8.23599400
_cell_length_c 8.23599400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTl3
_chemical_formula_sum 'Rb4 Tl12'
_cell_volume 558.66062809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl11 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl12 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl13 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
5.043495708570675,
3.5662900164155737,
8.735590815
],
[
1.6811652361902265,
1.1887633388051901,
2.911863605000001
],
[
3.3623304723804504,
2.377526677610382,
5.8237272099999995
]
] | [
[
5.043495708570673,
0,
2.9118636049999997
],
[
1.6811652361902254,
4.755053355220765,
2.9118636049999993
],
[
0,
0,
5.82372721
]
] | [
37,
81,
81,
81
] | [
1,
1,
1
] | -0.011966 | 0 | 0.070918 | 225 | 225 | [
"Rb",
"Tl"
] |
mvc-8085 | mvc-8085 | ZnCu(GeO3)2 | # generated using pymatgen
data_ZnCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03828579
_cell_length_b 7.03828579
_cell_length_c 5.40642753
_cell_angle_alpha 74.81138959
_cell_angle_beta 74.81138959
_cell_angle_gamma 86.09152152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu(GeO3)2
_chemical_formula_sum 'Zn2 Cu2 Ge4 O12'
_cell_volume 249.43677853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76258800 0.23741200 0.75000000 1
Zn Zn1 1 0.23741200 0.76258800 0.25000000 1
Cu Cu2 1 0.10702700 0.89297300 0.75000000 1
Cu Cu3 1 0.89297300 0.10702700 0.25000000 1
Ge Ge4 1 0.20874200 0.38650400 0.75685800 1
Ge Ge5 1 0.61349600 0.79125800 0.74314200 1
Ge Ge6 1 0.79125800 0.61349600 0.24314200 1
Ge Ge7 1 0.38650400 0.20874200 0.25685800 1
O O8 1 0.40444700 0.30375600 0.52405800 1
O O9 1 0.69624400 0.59555300 0.97594200 1
O O10 1 0.59555300 0.69624400 0.47594200 1
O O11 1 0.30375600 0.40444700 0.02405800 1
O O12 1 0.62291100 0.13365700 0.11502200 1
O O13 1 0.86634300 0.37708900 0.38497800 1
O O14 1 0.37708900 0.86634300 0.88497800 1
O O15 1 0.13365700 0.62291100 0.61502200 1
O O16 1 0.02143100 0.20164100 0.87966900 1
O O17 1 0.79835900 0.97856900 0.62033100 1
O O18 1 0.97856900 0.79835900 0.12033100 1
O O19 1 0.20164100 0.02143100 0.37966900 1
| # generated using pymatgen
data_ZnCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28728200
_cell_length_b 9.60841800
_cell_length_c 5.40642753
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.00830572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu(GeO3)2
_chemical_formula_sum 'Zn4 Cu4 Ge8 O24'
_cell_volume 498.87355749
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.23741200 0.25000000 1.0
Zn Zn1 1 0.00000000 0.76258800 0.75000000 1.0
Zn Zn2 1 0.50000000 0.73741200 0.25000000 1.0
Zn Zn3 1 0.50000000 0.26258800 0.75000000 1.0
Cu Cu4 1 0.00000000 0.89297300 0.25000000 1.0
Cu Cu5 1 0.00000000 0.10702700 0.75000000 1.0
Cu Cu6 1 0.50000000 0.39297300 0.25000000 1.0
Cu Cu7 1 0.50000000 0.60702700 0.75000000 1.0
Ge Ge8 1 0.79762300 0.58888100 0.24314200 1.0
Ge Ge9 1 0.20237700 0.58888100 0.25685800 1.0
Ge Ge10 1 0.20237700 0.41111900 0.75685800 1.0
Ge Ge11 1 0.79762300 0.41111900 0.74314200 1.0
Ge Ge12 1 0.29762300 0.08888100 0.24314200 1.0
Ge Ge13 1 0.70237700 0.08888100 0.25685800 1.0
Ge Ge14 1 0.70237700 0.91111900 0.75685800 1.0
Ge Ge15 1 0.29762300 0.91111900 0.74314200 1.0
O O16 1 0.85410150 0.44965450 0.47594200 1.0
O O17 1 0.14589850 0.44965450 0.02405800 1.0
O O18 1 0.14589850 0.55034550 0.52405800 1.0
O O19 1 0.85410150 0.55034550 0.97594200 1.0
O O20 1 0.87828400 0.25537300 0.88497800 1.0
O O21 1 0.12171600 0.25537300 0.61502200 1.0
O O22 1 0.12171600 0.74462700 0.11502200 1.0
O O23 1 0.87828400 0.74462700 0.38497800 1.0
O O24 1 0.61153600 0.59010500 0.12033100 1.0
O O25 1 0.38846400 0.59010500 0.37966900 1.0
O O26 1 0.38846400 0.40989500 0.87966900 1.0
O O27 1 0.61153600 0.40989500 0.62033100 1.0
O O28 1 0.35410150 0.94965450 0.47594200 1.0
O O29 1 0.64589850 0.94965450 0.02405800 1.0
O O30 1 0.64589850 0.05034550 0.52405800 1.0
O O31 1 0.35410150 0.05034550 0.97594200 1.0
O O32 1 0.37828400 0.75537300 0.88497800 1.0
O O33 1 0.62171600 0.75537300 0.61502200 1.0
O O34 1 0.62171600 0.24462700 0.11502200 1.0
O O35 1 0.37828400 0.24462700 0.38497800 1.0
O O36 1 0.11153600 0.09010500 0.12033100 1.0
O O37 1 0.88846400 0.09010500 0.37966900 1.0
O O38 1 0.88846400 0.90989500 0.87966900 1.0
O O39 1 0.11153600 0.90989500 0.62033100 1.0
| [
[
5.270979276806258,
5.179823837343523,
3.0991774399853376
],
[
1.7271089320496027,
1.612603839650507,
5.835328135612942
],
[
4.103743221192212,
0.7269731569856401,
7.398697626692074
],
[
2.89434498766365,
6.065454520008391,
1.5358079489062053
],
[
... | [
[
5.217573419821664,
0,
1.4164696417192881
],
[
1.7805147890341968,
6.792427676994031,
0.4797501438789899
],
[
0,
0,
7.03828579
]
] | [
30,
30,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.750865 | 0 | 0.061629 | 15 | 15 | [
"Cu",
"Ge",
"O",
"Zn"
] |
mp-30133 | mp-30133 | Ba(CuTe)2 | # generated using pymatgen
data_Ba(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46979400
_cell_length_b 10.13981300
_cell_length_c 11.55934500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuTe)2
_chemical_formula_sum 'Ba4 Cu8 Te8'
_cell_volume 523.90275208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25780000 0.67814800 1
Ba Ba1 1 0.25000000 0.74220000 0.32185200 1
Ba Ba2 1 0.75000000 0.75780000 0.82185200 1
Ba Ba3 1 0.25000000 0.24220000 0.17814800 1
Cu Cu4 1 0.25000000 0.57457500 0.04417200 1
Cu Cu5 1 0.75000000 0.42542500 0.95582800 1
Cu Cu6 1 0.75000000 0.92542500 0.54417200 1
Cu Cu7 1 0.25000000 0.07457500 0.45582800 1
Cu Cu8 1 0.75000000 0.44362300 0.38717000 1
Cu Cu9 1 0.25000000 0.55637700 0.61283000 1
Cu Cu10 1 0.75000000 0.94362300 0.11283000 1
Cu Cu11 1 0.25000000 0.05637700 0.88717000 1
Te Te12 1 0.25000000 0.33956000 0.46229100 1
Te Te13 1 0.75000000 0.66044000 0.53770900 1
Te Te14 1 0.75000000 0.16044000 0.96229100 1
Te Te15 1 0.25000000 0.83956000 0.03770900 1
Te Te16 1 0.75000000 0.02317400 0.33025400 1
Te Te17 1 0.25000000 0.97682600 0.66974600 1
Te Te18 1 0.75000000 0.52317400 0.16974600 1
Te Te19 1 0.25000000 0.47682600 0.83025400 1
| # generated using pymatgen
data_Ba(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46979400
_cell_length_b 10.13981300
_cell_length_c 11.55934500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuTe)2
_chemical_formula_sum 'Ba4 Cu8 Te8'
_cell_volume 523.90275208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75780000 0.17814800 1.0
Ba Ba1 1 0.25000000 0.24220000 0.82185200 1.0
Ba Ba2 1 0.75000000 0.25780000 0.32185200 1.0
Ba Ba3 1 0.25000000 0.74220000 0.67814800 1.0
Cu Cu4 1 0.25000000 0.07457500 0.54417200 1.0
Cu Cu5 1 0.75000000 0.92542500 0.45582800 1.0
Cu Cu6 1 0.75000000 0.42542500 0.04417200 1.0
Cu Cu7 1 0.25000000 0.57457500 0.95582800 1.0
Cu Cu8 1 0.75000000 0.94362300 0.88717000 1.0
Cu Cu9 1 0.25000000 0.05637700 0.11283000 1.0
Cu Cu10 1 0.75000000 0.44362300 0.61283000 1.0
Cu Cu11 1 0.25000000 0.55637700 0.38717000 1.0
Te Te12 1 0.25000000 0.83956000 0.96229100 1.0
Te Te13 1 0.75000000 0.16044000 0.03770900 1.0
Te Te14 1 0.75000000 0.66044000 0.46229100 1.0
Te Te15 1 0.25000000 0.33956000 0.53770900 1.0
Te Te16 1 0.75000000 0.52317400 0.83025400 1.0
Te Te17 1 0.25000000 0.47682600 0.16974600 1.0
Te Te18 1 0.75000000 0.02317400 0.66974600 1.0
Te Te19 1 0.25000000 0.97682600 0.33025400 1.0
| [
[
3.3523455,
2.6140437914,
7.8389466930600005
],
[
1.1174484999999996,
7.5257692086,
3.720398306940001
],
[
3.3523454999999998,
7.6839502914,
9.500070806940002
],
[
1.1174484999999998,
2.4558627086,
2.0592741930600003
],
[
1.1174484999999996,
5... | [
[
4.469794,
0,
2.7369594574740225e-16
],
[
-6.208844767201361e-16,
10.139813,
6.208844767201361e-16
],
[
0,
0,
11.559345
]
] | [
56,
56,
56,
56,
29,
29,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.892812 | 1.1894 | 0.019402 | 62 | 62 | [
"Ba",
"Cu",
"Te"
] |
mp-20125 | mp-20125 | GdSi2 | # generated using pymatgen
data_GdSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08124898
_cell_length_b 4.08124898
_cell_length_c 4.03655400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998345
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi2
_chemical_formula_sum 'Gd1 Si2'
_cell_volume 58.22743386
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_GdSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08124898
_cell_length_b 4.08124898
_cell_length_c 4.03655400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi2
_chemical_formula_sum 'Gd1 Si2'
_cell_volume 58.22742419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.018277,
1.1781552950958754,
2.0406241496875253
],
[
2.0182770000000003,
2.3563105901917507,
-6.80624950327377e-7
]
] | [
[
4.036554,
0,
2.4716764678427223e-16
],
[
1.3531945455837332e-15,
3.5344658852876254,
-2.040625510937425
],
[
0,
0,
4.08124898
]
] | [
64,
14,
14
] | [
1,
1,
1
] | -0.521194 | 0 | 0.02948 | 191 | 191 | [
"Gd",
"Si"
] |
mp-862747 | mp-862747 | Sr2PtAu | # generated using pymatgen
data_Sr2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32642466
_cell_length_b 5.32642466
_cell_length_c 5.32642466
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PtAu
_chemical_formula_sum 'Sr2 Pt1 Au1'
_cell_volume 106.85438986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53270199
_cell_length_b 7.53270199
_cell_length_c 7.53270199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PtAu
_chemical_formula_sum 'Sr8 Pt4 Au4'
_cell_volume 427.41755827
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 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
| [
[
4.61281906690389,
3.261755642594345,
7.989636989999999
],
[
1.5376063556346307,
1.0872518808647824,
2.6632123300000017
],
[
0,
0,
0
],
[
3.0752127112692604,
2.174503761729563,
5.326424659999999
]
] | [
[
4.612819066903891,
0,
2.6632123299999995
],
[
1.5376063556346296,
4.349007523459126,
2.6632123299999995
],
[
0,
0,
5.32642466
]
] | [
38,
38,
78,
79
] | [
1,
1,
1
] | -0.745484 | 0 | 0.059337 | 225 | 225 | [
"Sr",
"Pt",
"Au"
] |
mp-1189230 | mp-1189230 | Ca3Tl5 | # generated using pymatgen
data_Ca3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70059052
_cell_length_b 6.70059052
_cell_length_c 10.87177700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.31240323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Tl5
_chemical_formula_sum 'Ca6 Tl10'
_cell_volume 475.00385048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08568900 0.08568900 0.25000000 1
Ca Ca1 1 0.91431100 0.91431100 0.75000000 1
Ca Ca2 1 0.28623300 0.71376700 0.00000000 1
Ca Ca3 1 0.28623300 0.71376700 0.50000000 1
Ca Ca4 1 0.71376700 0.28623300 0.00000000 1
Ca Ca5 1 0.71376700 0.28623300 0.50000000 1
Tl Tl6 1 0.52558800 0.52558800 0.75000000 1
Tl Tl7 1 0.47441200 0.47441200 0.25000000 1
Tl Tl8 1 0.44449800 0.01780300 0.75000000 1
Tl Tl9 1 0.98219700 0.55550200 0.25000000 1
Tl Tl10 1 0.55550200 0.98219700 0.25000000 1
Tl Tl11 1 0.01780300 0.44449800 0.75000000 1
Tl Tl12 1 0.20397000 0.20397000 0.96503000 1
Tl Tl13 1 0.79603000 0.79603000 0.03497000 1
Tl Tl14 1 0.20397000 0.20397000 0.53497000 1
Tl Tl15 1 0.79603000 0.79603000 0.46503000 1
| # generated using pymatgen
data_Ca3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31380800
_cell_length_b 10.51057800
_cell_length_c 10.87177700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Tl5
_chemical_formula_sum 'Ca12 Tl20'
_cell_volume 950.00770048
_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 0.08568900 0.00000000 0.25000000 1.0
Ca Ca1 1 0.91431100 0.00000000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.78623300 0.00000000 1.0
Ca Ca3 1 0.50000000 0.78623300 0.50000000 1.0
Ca Ca4 1 0.50000000 0.21376700 0.00000000 1.0
Ca Ca5 1 0.50000000 0.21376700 0.50000000 1.0
Ca Ca6 1 0.58568900 0.50000000 0.25000000 1.0
Ca Ca7 1 0.41431100 0.50000000 0.75000000 1.0
Ca Ca8 1 0.00000000 0.28623300 0.00000000 1.0
Ca Ca9 1 0.00000000 0.28623300 0.50000000 1.0
Ca Ca10 1 0.00000000 0.71376700 0.00000000 1.0
Ca Ca11 1 0.00000000 0.71376700 0.50000000 1.0
Tl Tl12 1 0.52558800 0.00000000 0.75000000 1.0
Tl Tl13 1 0.47441200 0.00000000 0.25000000 1.0
Tl Tl14 1 0.23115050 0.21334750 0.75000000 1.0
Tl Tl15 1 0.76884950 0.21334750 0.25000000 1.0
Tl Tl16 1 0.76884950 0.78665250 0.25000000 1.0
Tl Tl17 1 0.23115050 0.78665250 0.75000000 1.0
Tl Tl18 1 0.20397000 0.00000000 0.96503000 1.0
Tl Tl19 1 0.79603000 0.00000000 0.03497000 1.0
Tl Tl20 1 0.20397000 0.00000000 0.53497000 1.0
Tl Tl21 1 0.79603000 0.00000000 0.46503000 1.0
Tl Tl22 1 0.02558800 0.50000000 0.75000000 1.0
Tl Tl23 1 0.97441200 0.50000000 0.25000000 1.0
Tl Tl24 1 0.73115050 0.71334750 0.75000000 1.0
Tl Tl25 1 0.26884950 0.71334750 0.25000000 1.0
Tl Tl26 1 0.26884950 0.28665250 0.25000000 1.0
Tl Tl27 1 0.73115050 0.28665250 0.75000000 1.0
Tl Tl28 1 0.70397000 0.50000000 0.96503000 1.0
Tl Tl29 1 0.29603000 0.50000000 0.03497000 1.0
Tl Tl30 1 0.70397000 0.50000000 0.53497000 1.0
Tl Tl31 1 0.29603000 0.50000000 0.46503000 1.0
| [
[
0.44195899913380704,
0.5587384906630622,
8.15383275
],
[
4.715750848498993,
5.96180079282796,
2.717944250000001
],
[
4.341037030195159,
1.866393520731486,
10.871777
],
[
4.341037030195159,
1.866393520731486,
5.4358885
],
[
0.8166728174376403,
... | [
[
6.70059052,
0,
4.10292836635755e-16
],
[
-1.5428806723672013,
6.520539283491022,
4.10292836635755e-16
],
[
0,
0,
10.871777
]
] | [
20,
20,
20,
20,
20,
20,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.3365 | 0 | 0.009555 | 63 | 63 | [
"Ca",
"Tl"
] |
mp-675769 | mp-675769 | Ce(Mo3Se4)2 | # generated using pymatgen
data_Ce(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79894586
_cell_length_b 6.79894586
_cell_length_c 6.79894590
_cell_angle_alpha 88.91821845
_cell_angle_beta 88.91821845
_cell_angle_gamma 88.91821726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Mo3Se4)2
_chemical_formula_sum 'Ce1 Mo6 Se8'
_cell_volume 314.11983119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 0.76443900 0.57695100 0.43975400 1
Mo Mo2 1 0.57695100 0.43975400 0.76443900 1
Mo Mo3 1 0.43975400 0.76443900 0.57695100 1
Mo Mo4 1 0.56024600 0.23556100 0.42304900 1
Mo Mo5 1 0.42304900 0.56024600 0.23556100 1
Mo Mo6 1 0.23556100 0.42304900 0.56024600 1
Se Se7 1 0.75564100 0.37401300 0.12120500 1
Se Se8 1 0.37401300 0.12120500 0.75564100 1
Se Se9 1 0.23954600 0.23954600 0.23954600 1
Se Se10 1 0.12120500 0.75564100 0.37401300 1
Se Se11 1 0.87879500 0.24435900 0.62598700 1
Se Se12 1 0.76045400 0.76045400 0.76045400 1
Se Se13 1 0.62598700 0.87879500 0.24435900 1
Se Se14 1 0.24435900 0.62598700 0.87879500 1
| # generated using pymatgen
data_Ce(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52396406
_cell_length_b 9.52396406
_cell_length_c 11.99638734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Mo3Se4)2
_chemical_formula_sum 'Ce3 Mo18 Se24'
_cell_volume 942.35948811
_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 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.50405767 0.82062733 0.26038133 1.0
Mo Mo4 1 0.31656967 0.49594233 0.26038133 1.0
Mo Mo5 1 0.17937267 0.68343033 0.26038133 1.0
Mo Mo6 1 0.48729400 0.64990300 0.07295200 1.0
Mo Mo7 1 0.35009700 0.83739100 0.07295200 1.0
Mo Mo8 1 0.16260900 0.51270600 0.07295200 1.0
Mo Mo9 1 0.17072433 0.15396067 0.59371467 1.0
Mo Mo10 1 0.98323633 0.82927567 0.59371467 1.0
Mo Mo11 1 0.84603933 0.01676367 0.59371467 1.0
Mo Mo12 1 0.15396067 0.98323633 0.40628533 1.0
Mo Mo13 1 0.01676367 0.17072433 0.40628533 1.0
Mo Mo14 1 0.82927567 0.84603933 0.40628533 1.0
Mo Mo15 1 0.83739100 0.48729400 0.92704800 1.0
Mo Mo16 1 0.64990300 0.16260900 0.92704800 1.0
Mo Mo17 1 0.51270600 0.35009700 0.92704800 1.0
Mo Mo18 1 0.82062733 0.31656967 0.73961867 1.0
Mo Mo19 1 0.68343033 0.50405767 0.73961867 1.0
Mo Mo20 1 0.49594233 0.17937267 0.73961867 1.0
Se Se21 1 0.67202133 0.96241467 0.08361967 1.0
Se Se22 1 0.29039333 0.32797867 0.08361967 1.0
Se Se23 1 0.33333333 0.66666667 0.90621267 1.0
Se Se24 1 0.03758533 0.70960667 0.08361967 1.0
Se Se25 1 0.62908133 0.62372667 0.24971367 1.0
Se Se26 1 0.33333333 0.66666667 0.42712067 1.0
Se Se27 1 0.37627333 0.00535467 0.24971367 1.0
Se Se28 1 0.99464533 0.37091867 0.24971367 1.0
Se Se29 1 0.33868800 0.29574800 0.41695300 1.0
Se Se30 1 0.95706000 0.66131200 0.41695300 1.0
Se Se31 1 0.00000000 0.00000000 0.23954600 1.0
Se Se32 1 0.70425200 0.04294000 0.41695300 1.0
Se Se33 1 0.29574800 0.95706000 0.58304700 1.0
Se Se34 1 0.00000000 0.00000000 0.76045400 1.0
Se Se35 1 0.04294000 0.33868800 0.58304700 1.0
Se Se36 1 0.66131200 0.70425200 0.58304700 1.0
Se Se37 1 0.00535467 0.62908133 0.75028633 1.0
Se Se38 1 0.62372667 0.99464533 0.75028633 1.0
Se Se39 1 0.66666667 0.33333333 0.57287933 1.0
Se Se40 1 0.37091867 0.37627333 0.75028633 1.0
Se Se41 1 0.96241467 0.29039333 0.91638033 1.0
Se Se42 1 0.66666667 0.33333333 0.09378733 1.0
Se Se43 1 0.70960667 0.67202133 0.91638033 1.0
Se Se44 1 0.32797867 0.03758533 0.91638033 1.0
| [
[
0,
0,
0
],
[
2.905445878721216,
1.6010061079969211,
3.8936220100498047
],
[
3.861690602902204,
2.875280852866092,
1.7277831158785457
],
[
1.6718496672784595,
3.807749449105936,
2.9784377583485733
],
[
5.251844476165785,
2.988817503814631,
... | [
[
6.797734055498729,
0,
0.1283608893858352
],
[
0.12596008794551666,
6.796566952920567,
0.1283608893858352
],
[
0,
0,
6.7989459
]
] | [
58,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.970818 | 0.1846 | 0.022387 | 148 | 148 | [
"Ce",
"Mo",
"Se"
] |
mp-20669 | mp-20669 | Ca2In | # generated using pymatgen
data_Ca2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38430400
_cell_length_b 7.25991200
_cell_length_c 10.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2In
_chemical_formula_sum 'Ca8 In4'
_cell_volume 391.16533300
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.46557100 0.79816500 1
Ca Ca1 1 0.25000000 0.53442900 0.20183500 1
Ca Ca2 1 0.75000000 0.96557100 0.70183500 1
Ca Ca3 1 0.25000000 0.03442900 0.29816500 1
Ca Ca4 1 0.75000000 0.32640900 0.43513400 1
Ca Ca5 1 0.25000000 0.67359100 0.56486600 1
Ca Ca6 1 0.75000000 0.82640900 0.06486600 1
Ca Ca7 1 0.25000000 0.17359100 0.93513400 1
In In8 1 0.75000000 0.27584000 0.11290600 1
In In9 1 0.25000000 0.72416000 0.88709400 1
In In10 1 0.75000000 0.77584000 0.38709400 1
In In11 1 0.25000000 0.22416000 0.61290600 1
| # generated using pymatgen
data_Ca2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38430400
_cell_length_b 7.25991200
_cell_length_c 10.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2In
_chemical_formula_sum 'Ca8 In4'
_cell_volume 391.16533300
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.96557100 0.29816500 1.0
Ca Ca1 1 0.25000000 0.03442900 0.70183500 1.0
Ca Ca2 1 0.75000000 0.46557100 0.20183500 1.0
Ca Ca3 1 0.25000000 0.53442900 0.79816500 1.0
Ca Ca4 1 0.75000000 0.82640900 0.93513400 1.0
Ca Ca5 1 0.25000000 0.17359100 0.06486600 1.0
Ca Ca6 1 0.75000000 0.32640900 0.56486600 1.0
Ca Ca7 1 0.25000000 0.67359100 0.43513400 1.0
In In8 1 0.75000000 0.77584000 0.61290600 1.0
In In9 1 0.25000000 0.22416000 0.38709400 1.0
In In10 1 0.75000000 0.27584000 0.88709400 1.0
In In11 1 0.25000000 0.72416000 0.11290600 1.0
| [
[
4.038228,
3.380004489752,
7.987154944005001
],
[
1.3460759999999998,
3.879907510248,
2.019742055995
],
[
4.038228,
7.009960489751999,
7.023190555995001
],
[
1.346076,
0.249951510248,
2.9837064440050005
],
[
4.038228,
2.369700616008,
4.354... | [
[
5.384304,
0,
3.2969353296181455e-16
],
[
-4.44541399644573e-16,
7.259912,
4.44541399644573e-16
],
[
0,
0,
10.006897
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.362276 | 0 | 0.003728 | 62 | 62 | [
"Ca",
"In"
] |
mp-1226777 | mp-1226777 | CdAg2SnSe4 | # generated using pymatgen
data_CdAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36862600
_cell_length_b 7.13538700
_cell_length_c 7.53647425
_cell_angle_alpha 89.96705852
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg2SnSe4
_chemical_formula_sum 'Cd1 Ag2 Sn1 Se4'
_cell_volume 234.92570918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.11634700 0.82925500 1
Ag Ag1 1 0.50000000 0.11809000 0.33882700 1
Ag Ag2 1 0.50000000 0.64108300 0.67407500 1
Sn Sn3 1 0.00000000 0.63520900 0.15365500 1
Se Se4 1 0.50000000 0.50115700 0.32873700 1
Se Se5 1 0.00000000 0.50337700 0.83592900 1
Se Se6 1 0.50000000 0.00945200 0.66755900 1
Se Se7 1 0.00000000 0.99568500 0.17196100 1
| # generated using pymatgen
data_CdAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13538700
_cell_length_b 4.36862600
_cell_length_c 7.53647425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03294148
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAg2SnSe4
_chemical_formula_sum 'Cd1 Ag2 Sn1 Se4'
_cell_volume 234.92570932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.88365300 0.00000000 0.82925500 1.0
Ag Ag1 1 0.88191000 0.50000000 0.33882700 1.0
Ag Ag2 1 0.35891700 0.50000000 0.67407500 1.0
Sn Sn3 1 0.36479100 0.00000000 0.15365500 1.0
Se Se4 1 0.49884300 0.50000000 0.32873700 1.0
Se Se5 1 0.49662300 0.00000000 0.83592900 1.0
Se Se6 1 0.99054800 0.50000000 0.66755900 1.0
Se Se7 1 0.00431500 0.00000000 0.17196100 1.0
| [
[
-5.083390893522299e-17,
0.8301807340796634,
6.250136256094881
],
[
2.184313,
0.8426177115651237,
2.5540454130987564
],
[
2.1843129999999995,
4.574374548084547,
5.082778858848551
],
[
-2.775332106615045e-16,
4.5324612917738225,
1.1606228321670449
],
[... | [
[
4.368626,
0,
2.6750119237859523e-16
],
[
-4.369163702993888e-16,
7.135385820688659,
0.0041023998137539215
],
[
0,
0,
7.53647425
]
] | [
48,
47,
47,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.532448 | 0 | 0.0388 | 6 | 6 | [
"Ag",
"Cd",
"Se",
"Sn"
] |
mp-1222124 | mp-1222124 | Mg3ZnO4 | # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02618900
_cell_length_b 3.02618900
_cell_length_c 8.55323600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZnO4
_chemical_formula_sum 'Mg3 Zn1 O4'
_cell_volume 78.32899454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.75043000 1
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.24957000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.25308000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.00000000 0.74692000 1
O O7 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02618900
_cell_length_b 3.02618900
_cell_length_c 8.55323600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZnO4
_chemical_formula_sum 'Mg3 Zn1 O4'
_cell_volume 78.32899454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.75043000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.24957000 1.0
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.25308000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.74692000 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.5130945,
1.5130945,
6.41860489148
],
[
0,
0,
4.276618
],
[
1.5130945,
1.5130945,
2.1346311085200003
],
[
0,
0,
0
],
[
0,
0,
2.1646529668800003
],
[
1.5130945,
1.5130945,
1.8530063362324648e-16
],
[
0,
0,
... | [
[
3.026189,
0,
1.8530063362324648e-16
],
[
-1.8530063362324648e-16,
3.026189,
1.8530063362324648e-16
],
[
0,
0,
8.553236
]
] | [
12,
12,
12,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.703308 | 0 | 0.034441 | 123 | 123 | [
"Mg",
"O",
"Zn"
] |
mp-770632 | mp-770632 | Li3CrO4 | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40227000
_cell_length_b 5.46326000
_cell_length_c 5.02553401
_cell_angle_alpha 89.99673362
_cell_angle_beta 89.99590090
_cell_angle_gamma 90.00012551
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrO4
_chemical_formula_sum 'Li6 Cr2 O8'
_cell_volume 175.77943713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000600 0.15967800 0.49008400 1
Li Li1 1 0.24690300 0.33175000 0.99122300 1
Li Li2 1 0.25309400 0.66826000 0.49127700 1
Li Li3 1 0.50002300 0.84035900 0.99005000 1
Li Li4 1 0.74690400 0.66828500 0.49126000 1
Li Li5 1 0.75310600 0.33175500 0.99124200 1
Cr Cr6 1 0.00001000 0.82821900 0.99889900 1
Cr Cr7 1 0.49998100 0.17180300 0.49823600 1
O O8 1 0.99998100 0.12806600 0.88743400 1
O O9 1 0.00002700 0.81886900 0.34269200 1
O O10 1 0.22580600 0.68451200 0.89201400 1
O O11 1 0.27409900 0.31551100 0.39180700 1
O O12 1 0.50001800 0.18113100 0.84208800 1
O O13 1 0.49994000 0.87169300 0.38728000 1
O O14 1 0.72586600 0.31556000 0.39192000 1
O O15 1 0.77423500 0.68454900 0.89196200 1
| # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02553401
_cell_length_b 5.46326000
_cell_length_c 6.40227000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrO4
_chemical_formula_sum 'Li6 Cr2 O8'
_cell_volume 175.77943785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49008400 0.15966700 0.50000000 1.0
Li Li1 1 0.99122300 0.33173900 0.74690750 1.0
Li Li2 1 0.49122300 0.66826100 0.75309250 1.0
Li Li3 1 0.99008400 0.84033300 0.00000000 1.0
Li Li4 1 0.49122300 0.66826100 0.24690750 1.0
Li Li5 1 0.99122300 0.33173900 0.25309250 1.0
Cr Cr6 1 0.99889900 0.82820800 0.50000000 1.0
Cr Cr7 1 0.49889900 0.17179200 0.00000000 1.0
O O8 1 0.88743400 0.12805500 0.50000000 1.0
O O9 1 0.34269200 0.81885800 0.50000000 1.0
O O10 1 0.89201400 0.68450100 0.72581050 1.0
O O11 1 0.39201400 0.31549900 0.77418950 1.0
O O12 1 0.84269200 0.18114200 0.00000000 1.0
O O13 1 0.38743400 0.87194500 0.00000000 1.0
O O14 1 0.39201400 0.31549900 0.22581050 1.0
O O15 1 0.89201400 0.68450100 0.27418950 1.0
| [
[
2.462672079861096,
4.590897562248654,
0.00022467542873446598
],
[
4.981216754564053,
3.650823489058555,
1.5811040522098243
],
[
2.468825942994737,
1.8123818694504834,
1.620556727607855
],
[
4.975480212669782,
0.8721602882406239,
3.20164012603245
],
[... | [
[
5.0255339971387265,
0,
0.00035954073088496517
],
[
-0.00031145631393661276,
5.4632599911089486,
0.00001196761381879648
],
[
0,
0,
6.40227
]
] | [
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18016 | 1.1252 | 0 | 31 | 31 | [
"Cr",
"Li",
"O"
] |
mp-1103032 | mp-1103032 | HoAlPt | # generated using pymatgen
data_HoAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42079100
_cell_length_b 6.87540500
_cell_length_c 7.74118800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlPt
_chemical_formula_sum 'Ho4 Al4 Pt4'
_cell_volume 235.29130788
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.03182200 0.68039600 1
Ho Ho1 1 0.25000000 0.53182200 0.81960400 1
Ho Ho2 1 0.75000000 0.96817800 0.31960400 1
Ho Ho3 1 0.75000000 0.46817800 0.18039600 1
Al Al4 1 0.25000000 0.14531000 0.06325700 1
Al Al5 1 0.25000000 0.64531000 0.43674300 1
Al Al6 1 0.75000000 0.85469000 0.93674300 1
Al Al7 1 0.75000000 0.35469000 0.56325700 1
Pt Pt8 1 0.25000000 0.27368200 0.38241600 1
Pt Pt9 1 0.25000000 0.77368200 0.11758400 1
Pt Pt10 1 0.75000000 0.72631800 0.61758400 1
Pt Pt11 1 0.75000000 0.22631800 0.88241600 1
| # generated using pymatgen
data_HoAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42079100
_cell_length_b 6.87540500
_cell_length_c 7.74118800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlPt
_chemical_formula_sum 'Ho4 Al4 Pt4'
_cell_volume 235.29130788
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.03182200 0.31960400 1.0
Ho Ho1 1 0.25000000 0.53182200 0.18039600 1.0
Ho Ho2 1 0.75000000 0.96817800 0.68039600 1.0
Ho Ho3 1 0.75000000 0.46817800 0.81960400 1.0
Al Al4 1 0.25000000 0.14531000 0.93674300 1.0
Al Al5 1 0.25000000 0.64531000 0.56325700 1.0
Al Al6 1 0.75000000 0.85469000 0.06325700 1.0
Al Al7 1 0.75000000 0.35469000 0.43674300 1.0
Pt Pt8 1 0.25000000 0.27368200 0.61758400 1.0
Pt Pt9 1 0.25000000 0.77368200 0.88241600 1.0
Pt Pt10 1 0.75000000 0.72631800 0.38241600 1.0
Pt Pt11 1 0.75000000 0.22631800 0.11758400 1.0
| [
[
1.10519775,
0.21878913791000001,
5.267073350448
],
[
1.1051977499999999,
3.65649163791,
6.344708649552
],
[
3.3155932499999996,
6.65661586209,
2.4741146495520008
],
[
3.31559325,
3.21891336209,
1.3964793504480004
],
[
1.10519775,
0.9990651005... | [
[
4.420791,
0,
2.7069537739247134e-16
],
[
-4.209971363045854e-16,
6.875405,
4.209971363045854e-16
],
[
0,
0,
7.741188
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.161146 | 0 | 0 | 62 | 62 | [
"Al",
"Ho",
"Pt"
] |
mp-867756 | mp-867756 | Sc2CuAu | # generated using pymatgen
data_Sc2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72747128
_cell_length_b 4.72747128
_cell_length_c 4.72747128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuAu
_chemical_formula_sum 'Sc2 Cu1 Au1'
_cell_volume 74.70878949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68565400
_cell_length_b 6.68565400
_cell_length_c 6.68565400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuAu
_chemical_formula_sum 'Sc8 Cu4 Au4'
_cell_volume 298.83515795
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 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
| [
[
4.0941102241413345,
2.8949731024155145,
7.0912069199999985
],
[
1.3647034080471117,
0.9649910341385044,
2.3637356399999994
],
[
0,
0,
0
],
[
2.729406816094223,
1.9299820682770101,
4.72747128
]
] | [
[
4.094110224141336,
0,
2.3637356400000002
],
[
1.364703408047111,
3.8599641365540194,
2.36373564
],
[
0,
0,
4.727471279999999
]
] | [
21,
21,
29,
79
] | [
1,
1,
1
] | -0.543753 | 0 | 0.000695 | 225 | 225 | [
"Sc",
"Cu",
"Au"
] |
mp-1184967 | mp-1184967 | Li2PbAu | # generated using pymatgen
data_Li2PbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67742933
_cell_length_b 4.67742933
_cell_length_c 4.67742933
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PbAu
_chemical_formula_sum 'Li2 Pb1 Au1'
_cell_volume 72.36135769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Pb Pb2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_Li2PbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61488400
_cell_length_b 6.61488400
_cell_length_c 6.61488400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PbAu
_chemical_formula_sum 'Li8 Pb4 Au4'
_cell_volume 289.44543019
_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 0.25000000 0.75000000 0.75000000 1.0
Li Li1 1 0.25000000 0.25000000 0.75000000 1.0
Li Li2 1 0.25000000 0.25000000 0.25000000 1.0
Li Li3 1 0.25000000 0.75000000 0.25000000 1.0
Li Li4 1 0.75000000 0.75000000 0.25000000 1.0
Li Li5 1 0.75000000 0.25000000 0.25000000 1.0
Li Li6 1 0.75000000 0.25000000 0.75000000 1.0
Li Li7 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb10 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.50000000 1.0
Au Au13 1 0.00000000 0.50000000 0.00000000 1.0
Au Au14 1 0.50000000 0.00000000 0.00000000 1.0
Au Au15 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.700515082790951,
1.9095525277380319,
4.677429329999999
],
[
1.3502575413954756,
0.9547762638690159,
2.3387146649999995
],
[
4.050772624186427,
2.864328791607048,
7.016143994999999
]
] | [
[
4.050772624186426,
0,
2.3387146649999995
],
[
1.3502575413954765,
3.8191050554760637,
2.3387146649999995
],
[
0,
0,
4.67742933
]
] | [
3,
3,
82,
79
] | [
1,
1,
1
] | -0.385855 | 0 | 0.024356 | 225 | 225 | [
"Au",
"Li",
"Pb"
] |
mp-1219894 | mp-1219894 | Pr2InAg | # generated using pymatgen
data_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81239300
_cell_length_b 3.81239300
_cell_length_c 7.86814000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InAg
_chemical_formula_sum 'Pr2 In1 Ag1'
_cell_volume 114.35822497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.24192000 1
Pr Pr1 1 0.50000000 0.50000000 0.75808000 1
In In2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81239300
_cell_length_b 3.81239300
_cell_length_c 7.86814000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InAg
_chemical_formula_sum 'Pr2 In1 Ag1'
_cell_volume 114.35822497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.24192000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.75808000 1.0
In In2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.9061964999999998,
1.9061965,
1.9034604288000003
],
[
1.9061964999999998,
1.9061965,
5.9646795712000005
],
[
0,
0,
3.93407
],
[
0,
0,
0
]
] | [
[
3.812393,
0,
2.3344174422708876e-16
],
[
-2.3344174422708876e-16,
3.812393,
2.3344174422708876e-16
],
[
0,
0,
7.86814
]
] | [
59,
59,
49,
47
] | [
1,
1,
1
] | -0.367524 | 0 | 0 | 123 | 123 | [
"Ag",
"In",
"Pr"
] |
mp-1185577 | mp-1185577 | CsHg3 | # generated using pymatgen
data_CsHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84593746
_cell_length_b 7.84593746
_cell_length_c 5.92065500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999544
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHg3
_chemical_formula_sum 'Cs2 Hg6'
_cell_volume 315.63858725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1
Hg Hg2 1 0.14057800 0.28115600 0.25000000 1
Hg Hg3 1 0.71884400 0.85942200 0.25000000 1
Hg Hg4 1 0.14057800 0.85942200 0.25000000 1
Hg Hg5 1 0.85942200 0.71884400 0.75000000 1
Hg Hg6 1 0.28115600 0.14057800 0.75000000 1
Hg Hg7 1 0.85942200 0.14057800 0.75000000 1
| # generated using pymatgen
data_CsHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84593746
_cell_length_b 7.84593746
_cell_length_c 5.92065500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHg3
_chemical_formula_sum 'Cs2 Hg6'
_cell_volume 315.63857281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.33333333 0.66666667 0.75000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1.0
Hg Hg2 1 0.14057800 0.28115600 0.25000000 1.0
Hg Hg3 1 0.71884400 0.85942200 0.25000000 1.0
Hg Hg4 1 0.14057800 0.85942200 0.25000000 1.0
Hg Hg5 1 0.85942200 0.71884400 0.75000000 1.0
Hg Hg6 1 0.28115600 0.14057800 0.75000000 1.0
Hg Hg7 1 0.85942200 0.14057800 0.75000000 1.0
| [
[
1.4801637500000018,
4.5298543127208655,
-3.605175667599203e-7
],
[
4.440491250000001,
2.2649271563604327,
3.9229685497412174
],
[
4.440491250000003,
5.839584679720787,
-2.2685199003772722
],
[
4.440491250000001,
1.910393578721021,
-1.5204251492274744e-7
... | [
[
5.920655,
0,
3.6253555973028863e-16
],
[
2.6014287648573526e-15,
6.794781469081297,
-3.92296927077635
],
[
0,
0,
7.84593746
]
] | [
55,
55,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.225771 | 0 | 0.007587 | 194 | 194 | [
"Cs",
"Hg"
] |
mp-1219487 | mp-1219487 | SbTePt | # generated using pymatgen
data_SbTePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65008000
_cell_length_b 6.65008000
_cell_length_c 6.65008000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTePt
_chemical_formula_sum 'Sb4 Te4 Pt4'
_cell_volume 294.09023853
_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
Sb Sb0 1 0.12868500 0.87131500 0.37131500 1
Sb Sb1 1 0.87131500 0.37131500 0.12868500 1
Sb Sb2 1 0.37131500 0.12868500 0.87131500 1
Sb Sb3 1 0.62868500 0.62868500 0.62868500 1
Te Te4 1 0.87252300 0.12747700 0.62747700 1
Te Te5 1 0.12747700 0.62747700 0.87252300 1
Te Te6 1 0.62747700 0.87252300 0.12747700 1
Te Te7 1 0.37252300 0.37252300 0.37252300 1
Pt Pt8 1 0.50470100 0.49529900 0.99529900 1
Pt Pt9 1 0.49529900 0.99529900 0.50470100 1
Pt Pt10 1 0.99529900 0.50470100 0.49529900 1
Pt Pt11 1 0.00470100 0.00470100 0.00470100 1
| # generated using pymatgen
data_SbTePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65008000
_cell_length_b 6.65008000
_cell_length_c 6.65008000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTePt
_chemical_formula_sum 'Sb4 Te4 Pt4'
_cell_volume 294.09023853
_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
Sb Sb0 1 0.12868500 0.87131500 0.37131500 1.0
Sb Sb1 1 0.87131500 0.37131500 0.12868500 1.0
Sb Sb2 1 0.37131500 0.12868500 0.87131500 1.0
Sb Sb3 1 0.62868500 0.62868500 0.62868500 1.0
Te Te4 1 0.87252300 0.12747700 0.62747700 1.0
Te Te5 1 0.12747700 0.62747700 0.87252300 1.0
Te Te6 1 0.62747700 0.87252300 0.12747700 1.0
Te Te7 1 0.37252300 0.37252300 0.37252300 1.0
Pt Pt8 1 0.50470100 0.49529900 0.99529900 1.0
Pt Pt9 1 0.49529900 0.99529900 0.50470100 1.0
Pt Pt10 1 0.99529900 0.50470100 0.49529900 1.0
Pt Pt11 1 0.00470100 0.00470100 0.00470100 1.0
| [
[
0.8557655447999997,
5.794314455199999,
2.4692744552000003
],
[
5.794314455199999,
2.4692744552,
0.8557655448000004
],
[
2.4692744552,
0.8557655448,
5.794314455199999
],
[
4.1808055448,
4.1808055448,
4.180805544800001
],
[
5.80234775184,
0.847... | [
[
6.65008,
0,
4.071999593036915e-16
],
[
-4.071999593036915e-16,
6.65008,
4.071999593036915e-16
],
[
0,
0,
6.65008
]
] | [
51,
51,
51,
51,
52,
52,
52,
52,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.608193 | 0 | 0 | 198 | 198 | [
"Pt",
"Sb",
"Te"
] |
mp-4511 | mp-4511 | La2SO2 | # generated using pymatgen
data_La2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06414404
_cell_length_b 4.06414404
_cell_length_c 6.96245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000072
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SO2
_chemical_formula_sum 'La2 S1 O2'
_cell_volume 99.59350732
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.78020300 1
La La1 1 0.33333300 0.66666700 0.21979700 1
S S2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.66666700 0.33333300 0.12816900 1
O O4 1 0.33333300 0.66666700 0.87183100 1
| # generated using pymatgen
data_La2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06414404
_cell_length_b 4.06414404
_cell_length_c 6.96245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SO2
_chemical_formula_sum 'La2 S1 O2'
_cell_volume 99.59350783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.78020300 1.0
La La1 1 0.33333333 0.66666667 0.21979700 1.0
S S2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.66666667 0.33333333 0.12816900 1.0
O O4 1 0.33333333 0.66666667 0.87183100 1.0
| [
[
1.0409557657165555e-15,
2.3464346640313365,
1.5303260622440007
],
[
2.032071997885375,
1.1732173320156682,
5.432125937756001
],
[
0,
0,
3.481226
],
[
1.0409557657165555e-15,
2.3464346640313365,
6.070081489612001
],
[
2.032071997885375,
1.1732... | [
[
4.064143995770748,
0,
1.151278294684083e-15
],
[
-2.032071997885373,
3.519651996047006,
2.4885704949298963e-16
],
[
0,
0,
6.962452
]
] | [
57,
57,
16,
8,
8
] | [
1,
1,
1
] | -3.558541 | 3.0797 | 0 | 164 | 164 | [
"La",
"O",
"S"
] |
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