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-11563 | mp-11563 | TiRh | # generated using pymatgen
data_TiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11520200
_cell_length_b 3.11520200
_cell_length_c 3.11520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRh
_chemical_formula_sum 'Ti1 Rh1'
_cell_volume 30.23142641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11520200
_cell_length_b 3.11520200
_cell_length_c 3.11520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRh
_chemical_formula_sum 'Ti1 Rh1'
_cell_volume 30.23142641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.557601,
1.557601,
1.5576010000000002
],
[
0,
0,
0
]
] | [
[
3.115202,
0,
1.9075110789987166e-16
],
[
-1.9075110789987166e-16,
3.115202,
1.9075110789987166e-16
],
[
0,
0,
3.115202
]
] | [
22,
45
] | [
1,
1,
1
] | -0.721255 | 0 | 0.020117 | 221 | 221 | [
"Ti",
"Rh"
] |
mp-754276 | mp-754276 | MnCrO4 | # generated using pymatgen
data_MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13543736
_cell_length_b 5.13547911
_cell_length_c 6.68876600
_cell_angle_alpha 90.00152573
_cell_angle_beta 89.99884087
_cell_angle_gamma 113.40669428
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrO4
_chemical_formula_sum 'Mn2 Cr2 O8'
_cell_volume 161.88590099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000300 0.49999700 1
Mn Mn1 1 0.99999700 0.00000000 0.99999900 1
Cr Cr2 1 0.64365300 0.35635800 0.75001200 1
Cr Cr3 1 0.35626800 0.64372300 0.24999400 1
O O4 1 0.75564300 0.24435500 0.55048500 1
O O5 1 0.24437300 0.75562600 0.44954500 1
O O6 1 0.75565600 0.24434400 0.94953700 1
O O7 1 0.24437200 0.75563100 0.05044200 1
O O8 1 0.78276100 0.71895800 0.74999900 1
O O9 1 0.71894900 0.78271400 0.24999800 1
O O10 1 0.21728300 0.28104700 0.24999400 1
O O11 1 0.28104600 0.21724000 0.74999900 1
| # generated using pymatgen
data_MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846600
_cell_length_b 8.58483700
_cell_length_c 6.68876600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrO4
_chemical_formula_sum 'Mn4 Cr4 O16'
_cell_volume 323.77180199
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.50000000 0.85635100 0.75000000 1.0
Cr Cr5 1 0.50000000 0.14364900 0.25000000 1.0
Cr Cr6 1 0.00000000 0.35635100 0.75000000 1.0
Cr Cr7 1 0.00000000 0.64364900 0.25000000 1.0
O O8 1 0.50000000 0.74435450 0.55048800 1.0
O O9 1 0.50000000 0.25564550 0.44951200 1.0
O O10 1 0.50000000 0.74435450 0.94951200 1.0
O O11 1 0.50000000 0.25564550 0.05048800 1.0
O O12 1 0.75085950 0.96809700 0.75000000 1.0
O O13 1 0.75085950 0.03190300 0.25000000 1.0
O O14 1 0.24914050 0.03190300 0.25000000 1.0
O O15 1 0.24914050 0.96809700 0.75000000 1.0
O O16 1 0.00000000 0.24435450 0.55048800 1.0
O O17 1 0.00000000 0.75564550 0.44951200 1.0
O O18 1 0.00000000 0.24435450 0.94951200 1.0
O O19 1 0.00000000 0.75564550 0.05048800 1.0
O O20 1 0.25085950 0.46809700 0.75000000 1.0
O O21 1 0.25085950 0.53190300 0.25000000 1.0
O O22 1 0.74914050 0.53190300 0.25000000 1.0
O O23 1 0.74914050 0.46809700 0.75000000 1.0
| [
[
7.175542462980021,
4.712833066811835,
3.3446035791851276
],
[
2.0400726410018555,
4.712818928312634,
6.688863204080897
],
[
4.618512859053893,
3.033429141952639,
5.016809656138936
],
[
2.556467870333552,
1.6790316110469188,
1.6722371030659193
],
[
... | [
[
5.135479108179205,
0,
0.00013675273481019977
],
[
2.040078761238139,
4.712833066811835,
0.00010389315857498156
],
[
0,
0,
6.688766
]
] | [
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.867895 | 0 | 0.05887 | 63 | 63 | [
"Cr",
"Mn",
"O"
] |
mp-978536 | mp-978536 | SmHoHg2 | # generated using pymatgen
data_SmHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31683064
_cell_length_b 5.31683064
_cell_length_c 5.31683064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoHg2
_chemical_formula_sum 'Sm1 Ho1 Hg2'
_cell_volume 106.27802674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_SmHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51913400
_cell_length_b 7.51913400
_cell_length_c 7.51913400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoHg2
_chemical_formula_sum 'Sm4 Ho4 Hg8'
_cell_volume 425.11210697
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.069673601239649,
2.1705870194658856,
5.316830639999999
],
[
4.604510401859474,
3.255880529198829,
7.97524596
],
[
1.5348368006198245,
1.0852935097329428,
2.6584153199999996
]
] | [
[
4.604510401859475,
0,
2.6584153200000005
],
[
1.5348368006198239,
4.341174038931773,
2.65841532
],
[
0,
0,
5.316830639999999
]
] | [
62,
67,
80,
80
] | [
1,
1,
1
] | -0.46942 | 0 | 0 | 225 | 225 | [
"Hg",
"Ho",
"Sm"
] |
mp-653811 | mp-653811 | Sr2NdCu3(PbO4)2 | # generated using pymatgen
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86715600
_cell_length_b 3.86715600
_cell_length_c 16.05067700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Nd1 Cu3 Pb2 O8'
_cell_volume 240.03619769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.22261900 1
Sr Sr1 1 0.00000000 0.00000000 0.77738100 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.89116600 1
Cu Cu4 1 0.50000000 0.50000000 0.10883400 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Pb Pb6 1 0.50000000 0.50000000 0.61291200 1
Pb Pb7 1 0.50000000 0.50000000 0.38708800 1
O O8 1 0.00000000 0.00000000 0.61592300 1
O O9 1 0.00000000 0.50000000 0.09783000 1
O O10 1 0.50000000 0.00000000 0.90217000 1
O O11 1 0.50000000 0.50000000 0.25159700 1
O O12 1 0.00000000 0.50000000 0.90217000 1
O O13 1 0.50000000 0.00000000 0.09783000 1
O O14 1 0.00000000 0.00000000 0.38407700 1
O O15 1 0.50000000 0.50000000 0.74840300 1
| # generated using pymatgen
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86715600
_cell_length_b 3.86715600
_cell_length_c 16.05067700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Nd1 Cu3 Pb2 O8'
_cell_volume 240.03619769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.22261900 1.0
Sr Sr1 1 0.00000000 0.00000000 0.77738100 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.89116600 1.0
Cu Cu4 1 0.50000000 0.50000000 0.10883400 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.61291200 1.0
Pb Pb7 1 0.50000000 0.50000000 0.38708800 1.0
O O8 1 0.00000000 0.00000000 0.61592300 1.0
O O9 1 0.00000000 0.50000000 0.09783000 1.0
O O10 1 0.50000000 0.00000000 0.90217000 1.0
O O11 1 0.50000000 0.50000000 0.25159700 1.0
O O12 1 0.00000000 0.50000000 0.90217000 1.0
O O13 1 0.50000000 0.00000000 0.09783000 1.0
O O14 1 0.00000000 0.00000000 0.38407700 1.0
O O15 1 0.50000000 0.50000000 0.74840300 1.0
| [
[
0,
0,
3.573185663063
],
[
0,
0,
12.477491336937
],
[
0,
0,
0
],
[
1.9335779999999998,
1.933578,
14.303817619382
],
[
1.9335779999999998,
1.933578,
1.7468593806180002
],
[
0,
0,
8.0253385
],
[
1.9335779999999998,
... | [
[
3.867156,
0,
2.367950108601741e-16
],
[
-2.367950108601741e-16,
3.867156,
2.367950108601741e-16
],
[
0,
0,
16.050677
]
] | [
38,
38,
60,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.038163 | 0 | 0.02071 | 123 | 123 | [
"Cu",
"Nd",
"O",
"Pb",
"Sr"
] |
mp-1184024 | mp-1184024 | GaHg3 | # generated using pymatgen
data_GaHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64458216
_cell_length_b 6.64458216
_cell_length_c 5.29960700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000164
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHg3
_chemical_formula_sum 'Ga2 Hg6'
_cell_volume 202.63275160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333300 0.66666700 0.75000000 1
Ga Ga1 1 0.66666700 0.33333300 0.25000000 1
Hg Hg2 1 0.16908200 0.33816400 0.25000000 1
Hg Hg3 1 0.66183600 0.83091800 0.25000000 1
Hg Hg4 1 0.16908200 0.83091800 0.25000000 1
Hg Hg5 1 0.83091800 0.66183600 0.75000000 1
Hg Hg6 1 0.33816400 0.16908200 0.75000000 1
Hg Hg7 1 0.83091800 0.16908200 0.75000000 1
| # generated using pymatgen
data_GaHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64458216
_cell_length_b 6.64458216
_cell_length_c 5.29960700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHg3
_chemical_formula_sum 'Ga2 Hg6'
_cell_volume 202.63275466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333333 0.66666667 0.75000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.25000000 1.0
Hg Hg2 1 0.16908200 0.33816400 0.25000000 1.0
Hg Hg3 1 0.66183600 0.83091800 0.25000000 1.0
Hg Hg4 1 0.16908200 0.83091800 0.25000000 1.0
Hg Hg5 1 0.83091800 0.66183600 0.75000000 1.0
Hg Hg6 1 0.33816400 0.16908200 0.75000000 1.0
Hg Hg7 1 0.83091800 0.16908200 0.75000000 1.0
| [
[
1.3249017500000015,
3.836251235331741,
1.0980655357986963e-7
],
[
3.974705250000001,
1.9181256176658705,
3.322291134903276
],
[
3.9747052500000017,
4.781415305939069,
-1.6370720819739566
],
[
3.974705250000001,
1.9459230941170842,
5.5698935931744835e-8
... | [
[
5.299607,
0,
3.2450733746444536e-16
],
[
2.2031027101216417e-15,
5.754376852997611,
-3.3222909152901687
],
[
0,
0,
6.64458216
]
] | [
31,
31,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | 0.065078 | 0 | 0.065078 | 194 | 194 | [
"Ga",
"Hg"
] |
mp-1209420 | mp-1209420 | Rb3Tm(PO4)2 | # generated using pymatgen
data_Rb3Tm(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69835149
_cell_length_b 5.69835149
_cell_length_c 8.27696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999405
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Tm(PO4)2
_chemical_formula_sum 'Rb3 Tm1 P2 O8'
_cell_volume 232.75574107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.76207900 1
Rb Rb1 1 0.66666700 0.33333300 0.23792100 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.33333300 0.66666700 0.28216200 1
P P5 1 0.66666700 0.33333300 0.71783800 1
O O6 1 0.33333300 0.66666700 0.09672700 1
O O7 1 0.66666700 0.33333300 0.90327300 1
O O8 1 0.18421500 0.81578500 0.34601000 1
O O9 1 0.81578500 0.18421500 0.65399000 1
O O10 1 0.18421500 0.36843100 0.34601000 1
O O11 1 0.81578500 0.63156900 0.65399000 1
O O12 1 0.63156900 0.81578500 0.34601000 1
O O13 1 0.36843100 0.18421500 0.65399000 1
| # generated using pymatgen
data_Rb3Tm(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69835149
_cell_length_b 5.69835149
_cell_length_c 8.27696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Tm(PO4)2
_chemical_formula_sum 'Rb3 Tm1 P2 O8'
_cell_volume 232.75572731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.76207900 1.0
Rb Rb1 1 0.66666667 0.33333333 0.23792100 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.33333333 0.66666667 0.28216200 1.0
P P5 1 0.66666667 0.33333333 0.71783800 1.0
O O6 1 0.33333333 0.66666667 0.09672700 1.0
O O7 1 0.66666667 0.33333333 0.90327300 1.0
O O8 1 0.18421500 0.81578500 0.34601000 1.0
O O9 1 0.81578500 0.18421500 0.65399000 1.0
O O10 1 0.18421500 0.36843000 0.34601000 1.0
O O11 1 0.81578500 0.63157000 0.65399000 1.0
O O12 1 0.63157000 0.81578500 0.34601000 1.0
O O13 1 0.36843000 0.18421500 0.65399000 1.0
| [
[
2.8491760012383907,
1.6449723340311984,
1.9692645035280008
],
[
3.142582495113274e-17,
3.2899446680623967,
6.3077034964720005
],
[
0,
0,
0
],
[
0,
0,
4.138484
],
[
2.8491760012383907,
1.6449723340311984,
5.941522155184001
],
[
3.1... | [
[
5.698352002476781,
0,
1.6142117461261231e-15
],
[
-2.849176001238391,
4.934917002093595,
3.489233956322526e-16
],
[
0,
0,
8.276968
]
] | [
37,
37,
37,
69,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.975904 | 4.6417 | 0 | 164 | 164 | [
"O",
"P",
"Rb",
"Tm"
] |
mp-2103 | mp-2103 | CuAu3 | # generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05328600
_cell_length_b 4.05328600
_cell_length_c 4.05328600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu3
_chemical_formula_sum 'Cu1 Au3'
_cell_volume 66.59195207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Au Au1 1 0.50000000 0.50000000 0.00000000 1
Au Au2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05328600
_cell_length_b 4.05328600
_cell_length_c 4.05328600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu3
_chemical_formula_sum 'Cu1 Au3'
_cell_volume 66.59195207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Au Au1 1 0.50000000 0.50000000 0.00000000 1.0
Au Au2 1 0.50000000 0.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.026643,
2.026643,
2.481921862964389e-16
],
[
2.026643,
0,
2.026643
],
[
-1.2409609314821945e-16,
2.026643,
2.026643
]
] | [
[
4.053286,
0,
2.481921862964389e-16
],
[
-2.481921862964389e-16,
4.053286,
2.481921862964389e-16
],
[
0,
0,
4.053286
]
] | [
29,
79,
79,
79
] | [
1,
1,
1
] | -0.017518 | 0 | 0.006551 | 221 | 221 | [
"Cu",
"Au"
] |
mp-17942 | mp-17942 | MgNi2P | # generated using pymatgen
data_MgNi2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02481500
_cell_length_b 6.34828100
_cell_length_c 6.43095400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi2P
_chemical_formula_sum 'Mg4 Ni8 P4'
_cell_volume 205.14060031
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.12628800 0.75000000 0.51823000 1
Mg Mg1 1 0.62628800 0.25000000 0.98177000 1
Mg Mg2 1 0.87371200 0.25000000 0.48177000 1
Mg Mg3 1 0.37371200 0.75000000 0.01823000 1
Ni Ni4 1 0.60016900 0.94707700 0.67532200 1
Ni Ni5 1 0.60016900 0.55292300 0.67532200 1
Ni Ni6 1 0.89983100 0.94707700 0.17532200 1
Ni Ni7 1 0.39983100 0.05292300 0.32467800 1
Ni Ni8 1 0.10016900 0.05292300 0.82467800 1
Ni Ni9 1 0.39983100 0.44707700 0.32467800 1
Ni Ni10 1 0.89983100 0.55292300 0.17532200 1
Ni Ni11 1 0.10016900 0.44707700 0.82467800 1
P P12 1 0.12269800 0.25000000 0.12565800 1
P P13 1 0.37730200 0.25000000 0.62565800 1
P P14 1 0.87730200 0.75000000 0.87434200 1
P P15 1 0.62269800 0.75000000 0.37434200 1
| # generated using pymatgen
data_MgNi2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02481500
_cell_length_b 6.34828100
_cell_length_c 6.43095400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi2P
_chemical_formula_sum 'Mg4 Ni8 P4'
_cell_volume 205.14060031
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.12628800 0.75000000 0.48177000 1.0
Mg Mg1 1 0.62628800 0.25000000 0.01823000 1.0
Mg Mg2 1 0.87371200 0.25000000 0.51823000 1.0
Mg Mg3 1 0.37371200 0.75000000 0.98177000 1.0
Ni Ni4 1 0.60016900 0.94707700 0.32467800 1.0
Ni Ni5 1 0.60016900 0.55292300 0.32467800 1.0
Ni Ni6 1 0.89983100 0.94707700 0.82467800 1.0
Ni Ni7 1 0.39983100 0.05292300 0.67532200 1.0
Ni Ni8 1 0.10016900 0.05292300 0.17532200 1.0
Ni Ni9 1 0.39983100 0.44707700 0.67532200 1.0
Ni Ni10 1 0.89983100 0.55292300 0.82467800 1.0
Ni Ni11 1 0.10016900 0.44707700 0.17532200 1.0
P P12 1 0.12269800 0.25000000 0.87434200 1.0
P P13 1 0.37730200 0.25000000 0.37434200 1.0
P P14 1 0.87730200 0.75000000 0.12565800 1.0
P P15 1 0.62269800 0.75000000 0.62565800 1.0
| [
[
0.6345738367199998,
4.76121075,
3.33271329142
],
[
3.14698133672,
1.58707025,
6.3137177085800005
],
[
4.390241163280001,
1.58707025,
3.09824070858
],
[
1.87783366328,
4.76121075,
0.1172362914200004
],
[
3.0157381937349994,
6.012310924637,
... | [
[
5.024815,
0,
3.076811803028804e-16
],
[
-3.8872010033689795e-16,
6.348281,
3.8872010033689795e-16
],
[
0,
0,
6.430954
]
] | [
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.563894 | 0 | 0 | 62 | 62 | [
"Mg",
"Ni",
"P"
] |
mp-3701 | mp-3701 | Sc(Al2Fe)4 | # generated using pymatgen
data_Sc(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57373329
_cell_length_b 6.57373329
_cell_length_c 6.57373329
_cell_angle_alpha 98.32423565
_cell_angle_beta 98.32423565
_cell_angle_gamma 135.27158118
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(Al2Fe)4
_chemical_formula_sum 'Sc1 Al8 Fe4'
_cell_volume 184.88137437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66443700 0.00000000 0.66443700 1
Al Al2 1 0.00000000 0.66443700 0.66443700 1
Al Al3 1 0.00000000 0.33556300 0.33556300 1
Al Al4 1 0.33556300 0.00000000 0.33556300 1
Al Al5 1 0.71785700 0.50000000 0.21785700 1
Al Al6 1 0.28214300 0.50000000 0.78214300 1
Al Al7 1 0.50000000 0.28214300 0.78214300 1
Al Al8 1 0.50000000 0.71785700 0.21785700 1
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1
Fe Fe12 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Sc(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59740400
_cell_length_b 8.59740400
_cell_length_c 5.00251600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(Al2Fe)4
_chemical_formula_sum 'Sc2 Al16 Fe8'
_cell_volume 369.76274887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.50000000 0.16443700 0.50000000 1.0
Al Al3 1 0.66443700 0.00000000 0.00000000 1.0
Al Al4 1 0.33556300 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.83556300 0.50000000 1.0
Al Al6 1 0.50000000 0.71785700 0.00000000 1.0
Al Al7 1 0.50000000 0.28214300 0.00000000 1.0
Al Al8 1 0.78214300 0.00000000 0.50000000 1.0
Al Al9 1 0.21785700 0.00000000 0.50000000 1.0
Al Al10 1 0.00000000 0.66443700 0.00000000 1.0
Al Al11 1 0.16443700 0.50000000 0.50000000 1.0
Al Al12 1 0.83556300 0.50000000 0.50000000 1.0
Al Al13 1 0.00000000 0.33556300 0.00000000 1.0
Al Al14 1 0.00000000 0.21785700 0.50000000 1.0
Al Al15 1 0.00000000 0.78214300 0.50000000 1.0
Al Al16 1 0.28214300 0.50000000 0.00000000 1.0
Al Al17 1 0.71785700 0.50000000 0.00000000 1.0
Fe Fe18 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe22 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe25 1 0.75000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.0893216436949533,
4.039300339058866,
5.638901075466787
],
[
6.163170807956002,
4.039300339058867,
4.741674571218984
],
[
5.40244475767425,
2.0399823304174967,
6.590611665077053
],
[
3.850047695037867,
2.0399823304174967,
3.... | [
[
4.626246226897431,
0,
1.9034211787839284
],
[
2.31312311183539,
6.079282669476362,
0.9517105887281795
],
[
0,
0,
6.57373329
]
] | [
21,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.425528 | 0 | 0 | 139 | 139 | [
"Sc",
"Al",
"Fe"
] |
mp-1105771 | mp-1105771 | Tb5Tl3 | # generated using pymatgen
data_Tb5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09558700
_cell_length_b 9.26319525
_cell_length_c 8.09558700
_cell_angle_alpha 115.91108970
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.91108970
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Tl3
_chemical_formula_sum 'Tb10 Tl6'
_cell_volume 477.29659223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb1 1 0.50000000 0.00000000 0.50000000 1
Tb Tb2 1 0.51107700 0.69792300 0.68684600 1
Tb Tb3 1 0.18684600 0.69792300 0.01107700 1
Tb Tb4 1 0.68684600 0.69792300 0.18684600 1
Tb Tb5 1 0.01107700 0.69792300 0.51107700 1
Tb Tb6 1 0.48892300 0.30207700 0.31315400 1
Tb Tb7 1 0.81315400 0.30207700 0.98892300 1
Tb Tb8 1 0.31315400 0.30207700 0.81315400 1
Tb Tb9 1 0.98892300 0.30207700 0.48892300 1
Tl Tl10 1 0.75000000 0.50000000 0.75000000 1
Tl Tl11 1 0.25000000 0.50000000 0.25000000 1
Tl Tl12 1 0.86629700 0.00000000 0.63370300 1
Tl Tl13 1 0.13370300 0.00000000 0.36629700 1
Tl Tl14 1 0.63370300 0.00000000 0.13370300 1
Tl Tl15 1 0.36629700 0.00000000 0.86629700 1
| # generated using pymatgen
data_Tb5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09558700
_cell_length_b 8.09558700
_cell_length_c 14.56537399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Tl3
_chemical_formula_sum 'Tb20 Tl12'
_cell_volume 954.59318414
_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 0.50000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.33788450 0.16211550 0.15103850 1.0
Tb Tb3 1 0.66211550 0.83788450 0.15103850 1.0
Tb Tb4 1 0.16211550 0.66211550 0.15103850 1.0
Tb Tb5 1 0.83788450 0.33788450 0.15103850 1.0
Tb Tb6 1 0.16211550 0.33788450 0.34896150 1.0
Tb Tb7 1 0.83788450 0.66211550 0.34896150 1.0
Tb Tb8 1 0.33788450 0.83788450 0.34896150 1.0
Tb Tb9 1 0.66211550 0.16211550 0.34896150 1.0
Tb Tb10 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb11 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb12 1 0.83788450 0.66211550 0.65103850 1.0
Tb Tb13 1 0.16211550 0.33788450 0.65103850 1.0
Tb Tb14 1 0.66211550 0.16211550 0.65103850 1.0
Tb Tb15 1 0.33788450 0.83788450 0.65103850 1.0
Tb Tb16 1 0.66211550 0.83788450 0.84896150 1.0
Tb Tb17 1 0.33788450 0.16211550 0.84896150 1.0
Tb Tb18 1 0.83788450 0.33788450 0.84896150 1.0
Tb Tb19 1 0.16211550 0.66211550 0.84896150 1.0
Tl Tl20 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl21 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl22 1 0.13370300 0.36629700 0.00000000 1.0
Tl Tl23 1 0.86629700 0.63370300 0.00000000 1.0
Tl Tl24 1 0.36629700 0.86629700 0.00000000 1.0
Tl Tl25 1 0.63370300 0.13370300 0.00000000 1.0
Tl Tl26 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl27 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl28 1 0.63370300 0.86629700 0.50000000 1.0
Tl Tl29 1 0.36629700 0.13370300 0.50000000 1.0
Tl Tl30 1 0.86629700 0.36629700 0.50000000 1.0
Tl Tl31 1 0.13370300 0.63370300 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.781581344918701,
3.538025334688583,
-3.537576344050615
],
[
3.0220349715752017,
2.2158935713181362,
-0.039210389772835245
],
[
4.2216312141202135,
6.9976692561124745,
-3.5767867338234502
],
[
0.8828261472585067,
5.7539189060067... | [
[
7.281763693267071,
0,
-3.537576344050615
],
[
-1.718601003429669,
7.076050669377166,
-3.537576344050615
],
[
0,
0,
9.26319525
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.281186 | 0 | 0.028203 | 140 | 140 | [
"Tb",
"Tl"
] |
mp-1229201 | mp-1229201 | Ag6HgNO11 | # generated using pymatgen
data_Ag6HgNO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21974551
_cell_length_b 7.14953352
_cell_length_c 7.10363859
_cell_angle_alpha 60.86573284
_cell_angle_beta 59.88117534
_cell_angle_gamma 59.25309182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag6HgNO11
_chemical_formula_sum 'Ag6 Hg1 N1 O11'
_cell_volume 259.17312063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49964800 0.99583600 0.50035200 1
Ag Ag1 1 0.49873600 0.49873600 0.00126400 1
Ag Ag2 1 0.50025600 0.00264200 0.99735800 1
Ag Ag3 1 0.99583600 0.49964800 0.00416400 1
Ag Ag4 1 0.99873600 0.99873600 0.50126400 1
Ag Ag5 1 0.00264200 0.50025600 0.49974400 1
Hg Hg6 1 0.00102300 0.00102300 0.99897700 1
N N7 1 0.47266200 0.47266200 0.52733800 1
O O8 1 0.57545000 0.14321200 0.14335300 1
O O9 1 0.13610000 0.14198400 0.14777400 1
O O10 1 0.14321200 0.57545000 0.13798400 1
O O11 1 0.14198400 0.13610000 0.57414100 1
O O12 1 0.42585900 0.85222600 0.85801600 1
O O13 1 0.86201600 0.85664700 0.85678800 1
O O14 1 0.85222600 0.42585900 0.86390000 1
O O15 1 0.85664700 0.86201600 0.42455000 1
O O16 1 0.42404600 0.64143700 0.35856300 1
O O17 1 0.34888400 0.34888400 0.65111600 1
O O18 1 0.64143700 0.42404600 0.57595400 1
| # generated using pymatgen
data_Ag6HgNO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94512800
_cell_length_b 10.14599200
_cell_length_c 10.27413000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag6HgNO11
_chemical_formula_sum 'Ag24 Hg4 N4 O44'
_cell_volume 1036.69248324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.25190600 0.00000000 0.75225800 1.0
Ag Ag1 1 0.25000000 0.75000000 0.50126400 1.0
Ag Ag2 1 0.00000000 0.24880700 0.74855100 1.0
Ag Ag3 1 0.74809400 0.00000000 0.75225800 1.0
Ag Ag4 1 0.25000000 0.25000000 0.50126400 1.0
Ag Ag5 1 0.00000000 0.75119300 0.74855100 1.0
Ag Ag6 1 0.25190600 0.50000000 0.25225800 1.0
Ag Ag7 1 0.25000000 0.25000000 0.00126400 1.0
Ag Ag8 1 0.00000000 0.74880700 0.24855100 1.0
Ag Ag9 1 0.74809400 0.50000000 0.25225800 1.0
Ag Ag10 1 0.25000000 0.75000000 0.00126400 1.0
Ag Ag11 1 0.00000000 0.25119300 0.24855100 1.0
Ag Ag12 1 0.75190600 0.00000000 0.25225800 1.0
Ag Ag13 1 0.75000000 0.75000000 0.00126400 1.0
Ag Ag14 1 0.50000000 0.24880700 0.24855100 1.0
Ag Ag15 1 0.24809400 0.00000000 0.25225800 1.0
Ag Ag16 1 0.75000000 0.25000000 0.00126400 1.0
Ag Ag17 1 0.50000000 0.75119300 0.24855100 1.0
Ag Ag18 1 0.75190600 0.50000000 0.75225800 1.0
Ag Ag19 1 0.75000000 0.25000000 0.50126400 1.0
Ag Ag20 1 0.50000000 0.74880700 0.74855100 1.0
Ag Ag21 1 0.24809400 0.50000000 0.75225800 1.0
Ag Ag22 1 0.75000000 0.75000000 0.50126400 1.0
Ag Ag23 1 0.50000000 0.25119300 0.74855100 1.0
Hg Hg24 1 0.00000000 0.00000000 0.99897700 1.0
Hg Hg25 1 0.00000000 0.50000000 0.49897700 1.0
Hg Hg26 1 0.50000000 0.00000000 0.49897700 1.0
Hg Hg27 1 0.50000000 0.50000000 0.99897700 1.0
N N28 1 0.00000000 0.00000000 0.52733800 1.0
N N29 1 0.00000000 0.50000000 0.02733800 1.0
N N30 1 0.50000000 0.00000000 0.02733800 1.0
N N31 1 0.50000000 0.50000000 0.52733800 1.0
O O32 1 0.35671750 0.85940150 0.64066900 1.0
O O33 1 0.35512100 0.64193700 0.86095800 1.0
O O34 1 0.14328250 0.64059850 0.64066900 1.0
O O35 1 0.14487900 0.85806300 0.86095800 1.0
O O36 1 0.14487900 0.14193700 0.86095800 1.0
O O37 1 0.14328250 0.35940150 0.64066900 1.0
O O38 1 0.35512100 0.35806300 0.86095800 1.0
O O39 1 0.35671750 0.14059850 0.64066900 1.0
O O40 1 0.50000000 0.89130450 0.96725850 1.0
O O41 1 0.00000000 0.00000000 0.65111600 1.0
O O42 1 0.50000000 0.10869550 0.96725850 1.0
O O43 1 0.35671750 0.35940150 0.14066900 1.0
O O44 1 0.35512100 0.14193700 0.36095800 1.0
O O45 1 0.14328250 0.14059850 0.14066900 1.0
O O46 1 0.14487900 0.35806300 0.36095800 1.0
O O47 1 0.14487900 0.64193700 0.36095800 1.0
O O48 1 0.14328250 0.85940150 0.14066900 1.0
O O49 1 0.35512100 0.85806300 0.36095800 1.0
O O50 1 0.35671750 0.64059850 0.14066900 1.0
O O51 1 0.50000000 0.39130450 0.46725850 1.0
O O52 1 0.00000000 0.50000000 0.15111600 1.0
O O53 1 0.50000000 0.60869550 0.46725850 1.0
O O54 1 0.85671750 0.85940150 0.14066900 1.0
O O55 1 0.85512100 0.64193700 0.36095800 1.0
O O56 1 0.64328250 0.64059850 0.14066900 1.0
O O57 1 0.64487900 0.85806300 0.36095800 1.0
O O58 1 0.64487900 0.14193700 0.36095800 1.0
O O59 1 0.64328250 0.35940150 0.14066900 1.0
O O60 1 0.85512100 0.35806300 0.36095800 1.0
O O61 1 0.85671750 0.14059850 0.14066900 1.0
O O62 1 0.00000000 0.89130450 0.46725850 1.0
O O63 1 0.50000000 0.00000000 0.15111600 1.0
O O64 1 0.00000000 0.10869550 0.46725850 1.0
O O65 1 0.85671750 0.35940150 0.64066900 1.0
O O66 1 0.85512100 0.14193700 0.86095800 1.0
O O67 1 0.64328250 0.14059850 0.64066900 1.0
O O68 1 0.64487900 0.35806300 0.86095800 1.0
O O69 1 0.64487900 0.64193700 0.86095800 1.0
O O70 1 0.64328250 0.85940150 0.64066900 1.0
O O71 1 0.85512100 0.85806300 0.86095800 1.0
O O72 1 0.85671750 0.64059850 0.64066900 1.0
O O73 1 0.00000000 0.39130450 0.96725850 1.0
O O74 1 0.50000000 0.50000000 0.65111600 1.0
O O75 1 0.00000000 0.60869550 0.96725850 1.0
| [
[
2.0558678730863775,
2.9190530273485966,
0.08645183976664284
],
[
1.0069841675334568,
5.834834412070152,
1.9525089151086747
],
[
3.0985133644761347,
0.015435142536856123,
1.856232292457859
],
[
4.0974991179046985,
5.817891977037267,
-3.3456432273905152
... | [
[
6.204894768937494,
0,
-3.458462383381617
],
[
-2.0902623215217564,
5.842218976856899,
-3.4584623853696588
],
[
0,
0,
7.14953352
]
] | [
47,
47,
47,
47,
47,
47,
80,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.541549 | 0 | 0 | 42 | 42 | [
"Ag",
"Hg",
"N",
"O"
] |
mp-2334 | mp-2334 | DyCu | # generated using pymatgen
data_DyCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46470100
_cell_length_b 3.46470100
_cell_length_c 3.46470100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCu
_chemical_formula_sum 'Dy1 Cu1'
_cell_volume 41.59080097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_DyCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46470100
_cell_length_b 3.46470100
_cell_length_c 3.46470100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCu
_chemical_formula_sum 'Dy1 Cu1'
_cell_volume 41.59080097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.7323505,
1.7323505,
1.7323505000000001
]
] | [
[
3.464701,
0,
2.1215174948263168e-16
],
[
-2.1215174948263168e-16,
3.464701,
2.1215174948263168e-16
],
[
0,
0,
3.464701
]
] | [
66,
29
] | [
1,
1,
1
] | -0.248232 | 0 | 0 | 221 | 221 | [
"Dy",
"Cu"
] |
mp-1211368 | mp-1211368 | KLaCuTe4 | # generated using pymatgen
data_KLaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49221300
_cell_length_b 4.49221300
_cell_length_c 21.26251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaCuTe4
_chemical_formula_sum 'K2 La2 Cu2 Te8'
_cell_volume 429.07699649
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.13798300 1
K K1 1 0.50000000 0.00000000 0.86201700 1
La La2 1 0.00000000 0.50000000 0.60230900 1
La La3 1 0.50000000 0.00000000 0.39769100 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Te Te6 1 0.00000000 0.00000000 0.72209300 1
Te Te7 1 0.50000000 0.50000000 0.27790700 1
Te Te8 1 0.00000000 0.50000000 0.44181900 1
Te Te9 1 0.50000000 0.00000000 0.55818100 1
Te Te10 1 0.00000000 0.50000000 0.93001200 1
Te Te11 1 0.50000000 0.00000000 0.06998800 1
Te Te12 1 0.00000000 0.00000000 0.27790700 1
Te Te13 1 0.50000000 0.50000000 0.72209300 1
| # generated using pymatgen
data_KLaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49221300
_cell_length_b 4.49221300
_cell_length_c 21.26251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaCuTe4
_chemical_formula_sum 'K2 La2 Cu2 Te8'
_cell_volume 429.07699649
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.13798300 1.0
K K1 1 0.50000000 0.00000000 0.86201700 1.0
La La2 1 0.00000000 0.50000000 0.60230900 1.0
La La3 1 0.50000000 0.00000000 0.39769100 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
Te Te6 1 0.00000000 0.00000000 0.72209300 1.0
Te Te7 1 0.50000000 0.50000000 0.27790700 1.0
Te Te8 1 0.00000000 0.50000000 0.44181900 1.0
Te Te9 1 0.50000000 0.00000000 0.55818100 1.0
Te Te10 1 0.00000000 0.50000000 0.93001200 1.0
Te Te11 1 0.50000000 0.00000000 0.06998800 1.0
Te Te12 1 0.00000000 0.00000000 0.27790700 1.0
Te Te13 1 0.50000000 0.50000000 0.72209300 1.0
| [
[
-1.375343567884532e-16,
2.2461065,
2.933865055313
],
[
2.2461065,
0,
18.328645944687
],
[
-1.375343567884532e-16,
2.2461065,
12.806601737899
],
[
2.2461065,
0,
8.455909262101
],
[
0,
0,
0
],
[
2.2461065,
2.2461065,
2.75068... | [
[
4.492213,
0,
2.750687135769064e-16
],
[
-2.750687135769064e-16,
4.492213,
2.750687135769064e-16
],
[
0,
0,
21.262511
]
] | [
19,
19,
57,
57,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.137575 | 0 | 0 | 129 | 129 | [
"Cu",
"K",
"La",
"Te"
] |
mvc-9646 | mvc-9646 | CaPr(NiO3)2 | # generated using pymatgen
data_CaPr(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42046100
_cell_length_b 5.42646400
_cell_length_c 7.60236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(NiO3)2
_chemical_formula_sum 'Ca2 Pr2 Ni4 O12'
_cell_volume 223.61556945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49065700 0.20487300 0.00000000 1
Ca Ca1 1 0.99065700 0.79512700 0.50000000 1
Pr Pr2 1 0.00832500 0.71205300 0.00000000 1
Pr Pr3 1 0.50832500 0.28794700 0.50000000 1
Ni Ni4 1 0.00035800 0.24943500 0.75009700 1
Ni Ni5 1 0.00035800 0.24943500 0.24990300 1
Ni Ni6 1 0.50035800 0.75056500 0.25009700 1
Ni Ni7 1 0.50035800 0.75056500 0.74990300 1
O O8 1 0.07105500 0.23483800 0.50000000 1
O O9 1 0.21768700 0.96788700 0.78707400 1
O O10 1 0.21768700 0.96788700 0.21292600 1
O O11 1 0.28609600 0.46452500 0.20796600 1
O O12 1 0.28609600 0.46452500 0.79203400 1
O O13 1 0.42162400 0.73798000 0.50000000 1
O O14 1 0.57105500 0.76516200 0.00000000 1
O O15 1 0.71768700 0.03211300 0.71292600 1
O O16 1 0.71768700 0.03211300 0.28707400 1
O O17 1 0.78609600 0.53547500 0.70796600 1
O O18 1 0.78609600 0.53547500 0.29203400 1
O O19 1 0.92162400 0.26202000 0.00000000 1
| # generated using pymatgen
data_CaPr(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42046100
_cell_length_b 5.42646400
_cell_length_c 7.60236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(NiO3)2
_chemical_formula_sum 'Ca2 Pr2 Ni4 O12'
_cell_volume 223.61556945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49065700 0.20487300 0.00000000 1.0
Ca Ca1 1 0.99065700 0.79512700 0.50000000 1.0
Pr Pr2 1 0.00832500 0.71205300 0.00000000 1.0
Pr Pr3 1 0.50832500 0.28794700 0.50000000 1.0
Ni Ni4 1 0.00035800 0.24943500 0.24990300 1.0
Ni Ni5 1 0.00035800 0.24943500 0.75009700 1.0
Ni Ni6 1 0.50035800 0.75056500 0.74990300 1.0
Ni Ni7 1 0.50035800 0.75056500 0.25009700 1.0
O O8 1 0.07105500 0.23483800 0.50000000 1.0
O O9 1 0.21768700 0.96788700 0.21292600 1.0
O O10 1 0.21768700 0.96788700 0.78707400 1.0
O O11 1 0.28609600 0.46452500 0.79203400 1.0
O O12 1 0.28609600 0.46452500 0.20796600 1.0
O O13 1 0.42162400 0.73798000 0.50000000 1.0
O O14 1 0.57105500 0.76516200 0.00000000 1.0
O O15 1 0.71768700 0.03211300 0.28707400 1.0
O O16 1 0.71768700 0.03211300 0.71292600 1.0
O O17 1 0.78609600 0.53547500 0.29203400 1.0
O O18 1 0.78609600 0.53547500 0.70796600 1.0
O O19 1 0.92162400 0.26202000 0.00000000 1.0
| [
[
2.659587132877,
1.111735959072,
2.309269376552921e-16
],
[
5.369817632877001,
4.314728040928,
3.8011840000000006
],
[
0.04512533782499977,
3.8639299705920003,
2.3936060355714244e-16
],
[
2.7553558378250003,
1.5625340294080001,
3.8011840000000006
],
[... | [
[
5.420461,
0,
3.3190751067765307e-16
],
[
-3.3227508841441714e-16,
5.426464,
3.3227508841441714e-16
],
[
0,
0,
7.602368
]
] | [
20,
20,
59,
59,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.098269 | 0 | 0.019224 | 31 | 31 | [
"Ca",
"Ni",
"O",
"Pr"
] |
mp-1225723 | mp-1225723 | ErLu(B2Ru)2 | # generated using pymatgen
data_ErLu(B2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28100400
_cell_length_b 5.86722800
_cell_length_c 6.31030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLu(B2Ru)2
_chemical_formula_sum 'Er2 Lu2 B8 Ru4'
_cell_volume 195.52378955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.48952000 0.58559100 1
Er Er1 1 0.50000000 0.98952000 0.41440900 1
Lu Lu2 1 0.00000000 0.51077100 0.91524700 1
Lu Lu3 1 0.00000000 0.01077100 0.08475300 1
B B4 1 0.66783300 0.13284600 0.78861800 1
B B5 1 0.33216700 0.63284600 0.21138200 1
B B6 1 0.16489600 0.86635200 0.71503300 1
B B7 1 0.83510400 0.36635200 0.28496700 1
B B8 1 0.83510400 0.86635200 0.71503300 1
B B9 1 0.16489600 0.36635200 0.28496700 1
B B10 1 0.33216700 0.13284600 0.78861800 1
B B11 1 0.66783300 0.63284600 0.21138200 1
Ru Ru12 1 0.50000000 0.32022300 0.06776000 1
Ru Ru13 1 0.50000000 0.82022300 0.93224000 1
Ru Ru14 1 0.00000000 0.68109000 0.43057100 1
Ru Ru15 1 0.00000000 0.18109000 0.56942900 1
| # generated using pymatgen
data_ErLu(B2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28100400
_cell_length_b 5.86722800
_cell_length_c 6.31030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLu(B2Ru)2
_chemical_formula_sum 'Er2 Lu2 B8 Ru4'
_cell_volume 195.52378955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.48952000 0.41440900 1.0
Er Er1 1 0.50000000 0.98952000 0.58559100 1.0
Lu Lu2 1 0.00000000 0.51077100 0.08475300 1.0
Lu Lu3 1 0.00000000 0.01077100 0.91524700 1.0
B B4 1 0.66783300 0.13284600 0.21138200 1.0
B B5 1 0.33216700 0.63284600 0.78861800 1.0
B B6 1 0.16489600 0.86635200 0.28496700 1.0
B B7 1 0.83510400 0.36635200 0.71503300 1.0
B B8 1 0.83510400 0.86635200 0.28496700 1.0
B B9 1 0.16489600 0.36635200 0.71503300 1.0
B B10 1 0.33216700 0.13284600 0.21138200 1.0
B B11 1 0.66783300 0.63284600 0.78861800 1.0
Ru Ru12 1 0.50000000 0.32022300 0.93224000 1.0
Ru Ru13 1 0.50000000 0.82022300 0.06776000 1.0
Ru Ru14 1 0.00000000 0.68109000 0.56942900 1.0
Ru Ru15 1 0.00000000 0.18109000 0.43057100 1.0
| [
[
2.640502,
2.87212545056,
3.6952560584820002
],
[
2.6405019999999997,
5.80573945056,
2.6150459415180007
],
[
-1.8350168336744411e-16,
2.9968099127879997,
5.775484974594001
],
[
-3.869633615750974e-18,
0.06319591278799999,
0.534817025406
],
[
3.526... | [
[
5.281004,
0,
3.2336823224421845e-16
],
[
-3.592640995033863e-16,
5.867228,
3.592640995033863e-16
],
[
0,
0,
6.310302
]
] | [
68,
68,
71,
71,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.651687 | 0 | 0.000725 | 26 | 26 | [
"B",
"Er",
"Lu",
"Ru"
] |
mp-865171 | mp-865171 | YbHg3 | # generated using pymatgen
data_YbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67545422
_cell_length_b 6.67545422
_cell_length_c 5.20162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000218
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg3
_chemical_formula_sum 'Yb2 Hg6'
_cell_volume 200.73863719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Yb Yb1 1 0.66666700 0.33333300 0.25000000 1
Hg Hg2 1 0.16569800 0.33139500 0.25000000 1
Hg Hg3 1 0.66860500 0.83430200 0.25000000 1
Hg Hg4 1 0.16569800 0.83430200 0.25000000 1
Hg Hg5 1 0.83430200 0.66860500 0.75000000 1
Hg Hg6 1 0.33139500 0.16569800 0.75000000 1
Hg Hg7 1 0.83430200 0.16569800 0.75000000 1
| # generated using pymatgen
data_YbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67545422
_cell_length_b 6.67545422
_cell_length_c 5.20162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg3
_chemical_formula_sum 'Yb2 Hg6'
_cell_volume 200.73864159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.75000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.25000000 1.0
Hg Hg2 1 0.16569750 0.33139500 0.25000000 1.0
Hg Hg3 1 0.66860500 0.83430250 0.25000000 1.0
Hg Hg4 1 0.16569750 0.83430250 0.25000000 1.0
Hg Hg5 1 0.83430250 0.66860500 0.75000000 1.0
Hg Hg6 1 0.33139500 0.16569750 0.75000000 1.0
Hg Hg7 1 0.83430250 0.16569750 0.75000000 1.0
| [
[
1.3004052500000023,
3.8540752062170647,
1.4664053899538964e-7
],
[
3.9012157500000013,
1.927037603108533,
3.3377271833202693
],
[
3.901215750000002,
4.823193979045963,
-1.678569481922137
],
[
3.9012157500000013,
1.915831879446456,
-0.00000326483319814909... | [
[
5.201621,
0,
3.1850742540138273e-16
],
[
2.2133387546749617e-15,
5.781112809325596,
-3.3377268900391908
],
[
0,
0,
6.675454219999999
]
] | [
70,
70,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.452634 | 0 | 0 | 194 | 194 | [
"Yb",
"Hg"
] |
mp-1007976 | mp-1007976 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44396400
_cell_length_b 8.23774100
_cell_length_c 10.36718500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 464.92642028
_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 0.83923100 0.75000000 0.86811300 1
Cs Cs1 1 0.66076900 0.75000000 0.36811300 1
Cs Cs2 1 0.16076900 0.25000000 0.13188700 1
Cs Cs3 1 0.33923100 0.25000000 0.63188700 1
| # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44396400
_cell_length_b 8.23774100
_cell_length_c 10.36718500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 464.92642028
_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 0.83923100 0.75000000 0.13188700 1.0
Cs Cs1 1 0.66076900 0.75000000 0.63188700 1.0
Cs Cs2 1 0.16076900 0.25000000 0.86811300 1.0
Cs Cs3 1 0.33923100 0.25000000 0.36811300 1.0
| [
[
4.568743351684,
6.17830575,
8.999888071905
],
[
3.597202648316,
6.17830575,
3.8162955719050005
],
[
0.8752206483159999,
2.05943525,
1.367296928095
],
[
1.8467613516839998,
2.05943525,
6.550889428094999
]
] | [
[
5.443964,
0,
3.333466543636711e-16
],
[
-5.044161573927458e-16,
8.237741,
5.044161573927458e-16
],
[
0,
0,
10.367185
]
] | [
55,
55,
55,
55
] | [
1,
1,
1
] | 0.054917 | 0 | 0.054917 | 62 | 62 | [
"Cs"
] |
mp-7756 | mp-7756 | SrLiSb | # generated using pymatgen
data_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84492600
_cell_length_b 8.07711100
_cell_length_c 8.52081300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiSb
_chemical_formula_sum 'Sr4 Li4 Sb4'
_cell_volume 333.44501849
_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 0.99601500 0.29355300 1
Sr Sr1 1 0.25000000 0.00398500 0.70644700 1
Sr Sr2 1 0.75000000 0.49601500 0.20644700 1
Sr Sr3 1 0.25000000 0.50398500 0.79355300 1
Li Li4 1 0.75000000 0.84248600 0.92512300 1
Li Li5 1 0.25000000 0.15751400 0.07487700 1
Li Li6 1 0.75000000 0.34248600 0.57487700 1
Li Li7 1 0.25000000 0.65751400 0.42512300 1
Sb Sb8 1 0.25000000 0.77719800 0.09432800 1
Sb Sb9 1 0.75000000 0.22280200 0.90567200 1
Sb Sb10 1 0.25000000 0.27719800 0.40567200 1
Sb Sb11 1 0.75000000 0.72280200 0.59432800 1
| # generated using pymatgen
data_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84492600
_cell_length_b 8.07711100
_cell_length_c 8.52081300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiSb
_chemical_formula_sum 'Sr4 Li4 Sb4'
_cell_volume 333.44501849
_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 0.99601500 0.70644700 1.0
Sr Sr1 1 0.25000000 0.00398500 0.29355300 1.0
Sr Sr2 1 0.75000000 0.49601500 0.79355300 1.0
Sr Sr3 1 0.25000000 0.50398500 0.20644700 1.0
Li Li4 1 0.75000000 0.84248600 0.07487700 1.0
Li Li5 1 0.25000000 0.15751400 0.92512300 1.0
Li Li6 1 0.75000000 0.34248600 0.42512300 1.0
Li Li7 1 0.25000000 0.65751400 0.57487700 1.0
Sb Sb8 1 0.25000000 0.77719800 0.90567200 1.0
Sb Sb9 1 0.75000000 0.22280200 0.09432800 1.0
Sb Sb10 1 0.25000000 0.27719800 0.59432800 1.0
Sb Sb11 1 0.75000000 0.72280200 0.40567200 1.0
| [
[
3.6336944999999994,
8.044923712665,
2.501310218589001
],
[
1.2112315,
0.032187287335,
6.019502781411001
],
[
3.6336944999999994,
4.006368212665,
1.7590962814110005
],
[
1.2112314999999998,
4.070742787335,
6.761716718589001
],
[
3.6336944999999994... | [
[
4.844926,
0,
2.966661559002895e-16
],
[
-4.945804066253939e-16,
8.077111,
4.945804066253939e-16
],
[
0,
0,
8.520813
]
] | [
38,
38,
38,
38,
3,
3,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.019762 | 0.6814 | 0 | 62 | 62 | [
"Li",
"Sb",
"Sr"
] |
mp-1224081 | mp-1224081 | In2CuSe3Br | # generated using pymatgen
data_In2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84103100
_cell_length_b 5.90063988
_cell_length_c 7.20430179
_cell_angle_alpha 114.02594087
_cell_angle_beta 113.34889724
_cell_angle_gamma 90.27483561
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuSe3Br
_chemical_formula_sum 'In2 Cu1 Se3 Br1'
_cell_volume 204.08880024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.25494100 0.75296500 0.47165200 1
In In1 1 0.97456100 0.02349700 0.01431300 1
Cu Cu2 1 0.53405700 0.47359200 0.01987500 1
Se Se3 1 0.83346100 0.87241000 0.25431500 1
Se Se4 1 0.40475900 0.35732000 0.25336600 1
Se Se5 1 0.62421300 0.15237900 0.73606200 1
Br Br6 1 0.12400700 0.61783800 0.75041700 1
| # generated using pymatgen
data_In2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84103100
_cell_length_b 5.90063988
_cell_length_c 7.20430179
_cell_angle_alpha 114.02594087
_cell_angle_beta 113.34889724
_cell_angle_gamma 90.27483561
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CuSe3Br
_chemical_formula_sum 'In2 Cu1 Se3 Br1'
_cell_volume 204.08879997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.25494100 0.75296500 0.47165200 1.0
In In1 1 0.97456100 0.02349700 0.01431300 1.0
Cu Cu2 1 0.53405700 0.47359200 0.01987500 1.0
Se Se3 1 0.83346100 0.87241000 0.25431500 1.0
Se Se4 1 0.40475900 0.35732000 0.25336600 1.0
Se Se5 1 0.62421300 0.15237900 0.73606200 1.0
Br Br6 1 0.12400700 0.61783800 0.75041700 1.0
| [
[
0.5630679205178665,
3.9775766154142422,
0.9987839840535367
],
[
5.201185524673733,
0.12412411962360595,
-2.2094155817301067
],
[
2.358230528326492,
2.5017742716424562,
-2.2309205494765565
],
[
3.537939823788829,
4.608551015058521,
-2.193194637722604
],... | [
[
5.3627001008466575,
0,
-2.314971008747251
],
[
-1.067917108885647,
5.282551799106522,
-2.402446780212242
],
[
0,
0,
7.20430179
]
] | [
49,
49,
29,
34,
34,
34,
35
] | [
1,
1,
1
] | -0.759513 | 0.4926 | 0.049829 | 1 | 1 | [
"Br",
"Cu",
"In",
"Se"
] |
mp-20531 | mp-20531 | NdCoGe | # generated using pymatgen
data_NdCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14125500
_cell_length_b 4.14125500
_cell_length_c 6.95372700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe
_chemical_formula_sum 'Nd2 Co2 Ge2'
_cell_volume 119.25636920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.30846000 1
Nd Nd1 1 0.00000000 0.50000000 0.69154000 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.81672500 1
Ge Ge5 1 0.00000000 0.50000000 0.18327500 1
| # generated using pymatgen
data_NdCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14125500
_cell_length_b 4.14125500
_cell_length_c 6.95372700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe
_chemical_formula_sum 'Nd2 Co2 Ge2'
_cell_volume 119.25636920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.30846000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.69154000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.81672500 1.0
Ge Ge5 1 0.00000000 0.50000000 0.18327500 1.0
| [
[
2.0706275,
0,
2.14494663042
],
[
-1.2678936700507431e-16,
2.0706275,
4.80878036958
],
[
2.0706275,
2.0706275,
2.5357873401014863e-16
],
[
0,
0,
0
],
[
2.0706275,
0,
5.679282684075
],
[
-1.2678936700507431e-16,
2.0706275,
1... | [
[
4.141255,
0,
2.5357873401014863e-16
],
[
-2.5357873401014863e-16,
4.141255,
2.5357873401014863e-16
],
[
0,
0,
6.953727
]
] | [
60,
60,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.606734 | 0 | 0 | 129 | 129 | [
"Nd",
"Co",
"Ge"
] |
mp-8409 | mp-8409 | KYO2 | # generated using pymatgen
data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58152316
_cell_length_b 6.58152316
_cell_length_c 6.58152338
_cell_angle_alpha 30.76169603
_cell_angle_beta 30.76169603
_cell_angle_gamma 30.76170225
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYO2
_chemical_formula_sum 'K1 Y1 O2'
_cell_volume 66.13633863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.22868200 0.22868200 0.22868200 1
O O3 1 0.77131800 0.77131800 0.77131800 1
| # generated using pymatgen
data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49128568
_cell_length_b 3.49128568
_cell_length_c 18.79576568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYO2
_chemical_formula_sum 'K3 Y3 O6'
_cell_volume 198.40902780
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Y Y3 1 0.33333333 0.66666667 0.16666667 1.0
Y Y4 1 1.00000000 1.00000000 0.50000000 1.0
Y Y5 1 0.66666667 0.33333333 0.83333333 1.0
O O6 1 0.00000000 0.00000000 0.22868200 1.0
O O7 1 0.66666667 0.33333333 0.10465133 1.0
O O8 1 0.66666667 0.33333333 0.56201533 1.0
O O9 1 0.33333333 0.66666667 0.43798467 1.0
O O10 1 0.33333333 0.66666667 0.89534867 1.0
O O11 1 0.00000000 0.00000000 0.77131800 1.0
| [
[
0,
0,
0
],
[
2.4609980645723146,
1.4925827228572026,
4.216768916207271
],
[
1.125571918805052,
0.6826536044568613,
2.4898179602515818
],
[
3.7964242103395764,
2.3025118412575427,
5.943719872162961
]
] | [
[
3.3662418421447198,
0,
0.9260072262072694
],
[
1.555754286999909,
2.985165445714405,
0.9260072262072694
],
[
0,
0,
6.58152338
]
] | [
19,
39,
8,
8
] | [
1,
1,
1
] | -3.091269 | 4.057 | 0 | 166 | 166 | [
"K",
"Y",
"O"
] |
mp-1095397 | mp-1095397 | SnS2 | # generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44083940
_cell_length_b 7.44083940
_cell_length_c 7.44083940
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnS2
_chemical_formula_sum 'Sn4 S8'
_cell_volume 291.30691624
_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
Sn Sn0 1 0.12500000 0.62500000 0.62500000 1
Sn Sn1 1 0.62500000 0.12500000 0.62500000 1
Sn Sn2 1 0.62500000 0.62500000 0.12500000 1
Sn Sn3 1 0.62500000 0.62500000 0.62500000 1
S S4 1 0.86621700 0.37792800 0.37792800 1
S S5 1 0.37792800 0.86621700 0.37792800 1
S S6 1 0.37792800 0.37792800 0.86621700 1
S S7 1 0.37792800 0.37792800 0.37792800 1
S S8 1 0.38378300 0.87207200 0.87207200 1
S S9 1 0.87207200 0.38378300 0.87207200 1
S S10 1 0.87207200 0.87207200 0.38378300 1
S S11 1 0.87207200 0.87207200 0.87207200 1
| # generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52293599
_cell_length_b 10.52293599
_cell_length_c 10.52293599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnS2
_chemical_formula_sum 'Sn16 S32'
_cell_volume 1165.22766327
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37500000 0.62500000 0.87500000 1.0
Sn Sn1 1 0.37500000 0.37500000 0.12500000 1.0
Sn Sn2 1 0.12500000 0.87500000 0.87500000 1.0
Sn Sn3 1 0.12500000 0.12500000 0.12500000 1.0
Sn Sn4 1 0.37500000 0.12500000 0.37500000 1.0
Sn Sn5 1 0.37500000 0.87500000 0.62500000 1.0
Sn Sn6 1 0.12500000 0.37500000 0.37500000 1.0
Sn Sn7 1 0.12500000 0.62500000 0.62500000 1.0
Sn Sn8 1 0.87500000 0.62500000 0.37500000 1.0
Sn Sn9 1 0.87500000 0.37500000 0.62500000 1.0
Sn Sn10 1 0.62500000 0.87500000 0.37500000 1.0
Sn Sn11 1 0.62500000 0.12500000 0.62500000 1.0
Sn Sn12 1 0.87500000 0.12500000 0.87500000 1.0
Sn Sn13 1 0.87500000 0.87500000 0.12500000 1.0
Sn Sn14 1 0.62500000 0.37500000 0.87500000 1.0
Sn Sn15 1 0.62500000 0.62500000 0.12500000 1.0
S S16 1 0.12207233 0.87792767 0.12207233 1.0
S S17 1 0.12207233 0.12207233 0.87792767 1.0
S S18 1 0.37792767 0.62207233 0.12207233 1.0
S S19 1 0.37792767 0.37792767 0.87792767 1.0
S S20 1 0.12792767 0.37207233 0.12792767 1.0
S S21 1 0.12792767 0.12792767 0.37207233 1.0
S S22 1 0.37207233 0.12792767 0.12792767 1.0
S S23 1 0.37207233 0.37207233 0.37207233 1.0
S S24 1 0.12207233 0.37792767 0.62207233 1.0
S S25 1 0.12207233 0.62207233 0.37792767 1.0
S S26 1 0.37792767 0.12207233 0.62207233 1.0
S S27 1 0.37792767 0.87792767 0.37792767 1.0
S S28 1 0.12792767 0.87207233 0.62792767 1.0
S S29 1 0.12792767 0.62792767 0.87207233 1.0
S S30 1 0.37207233 0.62792767 0.62792767 1.0
S S31 1 0.37207233 0.87207233 0.87207233 1.0
S S32 1 0.62207233 0.87792767 0.62207233 1.0
S S33 1 0.62207233 0.12207233 0.37792767 1.0
S S34 1 0.87792767 0.62207233 0.62207233 1.0
S S35 1 0.87792767 0.37792767 0.37792767 1.0
S S36 1 0.62792767 0.37207233 0.62792767 1.0
S S37 1 0.62792767 0.12792767 0.87207233 1.0
S S38 1 0.87207233 0.12792767 0.62792767 1.0
S S39 1 0.87207233 0.37207233 0.87207233 1.0
S S40 1 0.62207233 0.37792767 0.12207233 1.0
S S41 1 0.62207233 0.62207233 0.87792767 1.0
S S42 1 0.87792767 0.12207233 0.12207233 1.0
S S43 1 0.87792767 0.87792767 0.87792767 1.0
S S44 1 0.62792767 0.87207233 0.12792767 1.0
S S45 1 0.62792767 0.62792767 0.37207233 1.0
S S46 1 0.87207233 0.62792767 0.12792767 1.0
S S47 1 0.87207233 0.87207233 0.37207233 1.0
| [
[
3.221977972940078,
2.2782824734996177,
9.301049249999998
],
[
3.22197797294008,
2.278282473499618,
5.580629549999999
],
[
4.295970630586771,
5.315992438165774,
7.4408394
],
[
6.44395594588016,
2.2782824734996194,
7.4408394
],
[
5.344812528176696,... | [
[
6.443955945880161,
0,
3.720419699999999
],
[
2.147985315293385,
6.075419929332312,
3.7204197000000003
],
[
0,
0,
7.440839399999999
]
] | [
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.699795 | 1.3437 | 0.010286 | 227 | 227 | [
"S",
"Sn"
] |
mp-1190091 | mp-1190091 | EuFe4(CuO4)3 | # generated using pymatgen
data_EuFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49060233
_cell_length_b 6.49060233
_cell_length_c 6.49060233
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuFe4(CuO4)3
_chemical_formula_sum 'Eu1 Fe4 Cu3 O12'
_cell_volume 210.49079695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.31154200 0.16653200 0.47807500 1
O O9 1 0.68845800 0.83346800 0.52192500 1
O O10 1 0.31154200 0.83346800 0.14501000 1
O O11 1 0.68845800 0.16653200 0.85499000 1
O O12 1 0.83346800 0.52192500 0.68845800 1
O O13 1 0.16653200 0.47807500 0.31154200 1
O O14 1 0.16653200 0.85499000 0.68845800 1
O O15 1 0.83346800 0.14501000 0.31154200 1
O O16 1 0.14501000 0.31154200 0.83346800 1
O O17 1 0.85499000 0.68845800 0.16653200 1
O O18 1 0.47807500 0.31154200 0.16653200 1
O O19 1 0.52192500 0.68845800 0.83346800 1
| # generated using pymatgen
data_EuFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49470201
_cell_length_b 7.49470201
_cell_length_c 7.49470201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuFe4(CuO4)3
_chemical_formula_sum 'Eu2 Fe8 Cu6 O24'
_cell_volume 420.98159479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.31154250 0.00000000 0.16653250 1.0
O O17 1 0.18845750 0.50000000 0.33346750 1.0
O O18 1 0.81154250 0.50000000 0.33346750 1.0
O O19 1 0.68845750 0.00000000 0.16653250 1.0
O O20 1 0.50000000 0.33346750 0.18845750 1.0
O O21 1 0.00000000 0.16653250 0.31154250 1.0
O O22 1 0.00000000 0.16653250 0.68845750 1.0
O O23 1 0.50000000 0.33346750 0.81154250 1.0
O O24 1 0.33346750 0.81154250 0.50000000 1.0
O O25 1 0.16653250 0.68845750 0.00000000 1.0
O O26 1 0.16653250 0.31154250 0.00000000 1.0
O O27 1 0.33346750 0.18845750 0.50000000 1.0
O O28 1 0.81154250 0.50000000 0.66653250 1.0
O O29 1 0.68845750 0.00000000 0.83346750 1.0
O O30 1 0.31154250 0.00000000 0.83346750 1.0
O O31 1 0.18845750 0.50000000 0.66653250 1.0
O O32 1 0.00000000 0.83346750 0.68845750 1.0
O O33 1 0.50000000 0.66653250 0.81154250 1.0
O O34 1 0.50000000 0.66653250 0.18845750 1.0
O O35 1 0.00000000 0.83346750 0.31154250 1.0
O O36 1 0.83346750 0.31154250 0.00000000 1.0
O O37 1 0.66653250 0.18845750 0.50000000 1.0
O O38 1 0.66653250 0.81154250 0.50000000 1.0
O O39 1 0.83346750 0.68845750 0.00000000 1.0
| [
[
0,
0,
0
],
[
3.0596992816123056,
4.876569970192233e-18,
-1.0817670554796217
],
[
1.5298496408061528,
2.649777305229839,
1.0817670547601885
],
[
-1.5298496408061526,
2.6497773052298386,
-1.081767054760189
],
[
3.0596992816123056,
5.29955461045... | [
[
6.119398563224611,
0,
-2.1635341109592443
],
[
-3.0596992816123056,
5.299554610459678,
-2.1635341095203784
],
[
0,
0,
6.49060233
]
] | [
63,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.556812 | 0 | 0.032926 | 204 | 204 | [
"Cu",
"Eu",
"Fe",
"O"
] |
mp-1220299 | mp-1220299 | Nd3(GaSi2)2 | # generated using pymatgen
data_Nd3(GaSi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26584500
_cell_length_b 4.15883100
_cell_length_c 21.55496944
_cell_angle_alpha 84.46404512
_cell_angle_beta 95.67886435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3(GaSi2)2
_chemical_formula_sum 'Nd6 Ga4 Si8'
_cell_volume 378.73594798
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37428100 0.87571900 0.24856200 1
Nd Nd1 1 0.03997600 0.21002400 0.57995100 1
Nd Nd2 1 0.70537800 0.54462200 0.91075800 1
Nd Nd3 1 0.29407900 0.45592100 0.08815700 1
Nd Nd4 1 0.95992300 0.79007700 0.41984600 1
Nd Nd5 1 0.62590600 0.12409400 0.75181100 1
Ga Ga6 1 0.90344100 0.34655900 0.30688200 1
Ga Ga7 1 0.56988700 0.68011300 0.63977300 1
Ga Ga8 1 0.23604400 0.01395600 0.97208900 1
Ga Ga9 1 0.76373300 0.98626700 0.02746600 1
Si Si10 1 0.43099700 0.31900300 0.36199500 1
Si Si11 1 0.09731200 0.65268800 0.69462400 1
Si Si12 1 0.84726600 0.40273400 0.19453300 1
Si Si13 1 0.51344300 0.73655700 0.52688500 1
Si Si14 1 0.17994100 0.07005900 0.85988000 1
Si Si15 1 0.81997500 0.93002500 0.13995100 1
Si Si16 1 0.48618700 0.26381300 0.47237400 1
Si Si17 1 0.15223300 0.59776700 0.80446400 1
| # generated using pymatgen
data_Nd3(GaSi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15883100
_cell_length_b 4.26584500
_cell_length_c 42.69629400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3(GaSi2)2
_chemical_formula_sum 'Nd12 Ga8 Si16'
_cell_volume 757.47189603
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.37571900 1.0
Nd Nd1 1 0.00000000 0.50000000 0.21002450 1.0
Nd Nd2 1 0.50000000 0.00000000 0.04462100 1.0
Nd Nd3 1 0.00000000 0.00000000 0.45592150 1.0
Nd Nd4 1 0.50000000 0.50000000 0.29007700 1.0
Nd Nd5 1 0.00000000 0.00000000 0.12409450 1.0
Nd Nd6 1 0.00000000 0.50000000 0.87571900 1.0
Nd Nd7 1 0.50000000 0.00000000 0.71002450 1.0
Nd Nd8 1 0.00000000 0.50000000 0.54462100 1.0
Nd Nd9 1 0.50000000 0.50000000 0.95592150 1.0
Nd Nd10 1 0.00000000 0.00000000 0.79007700 1.0
Nd Nd11 1 0.50000000 0.50000000 0.62409450 1.0
Ga Ga12 1 0.00000000 0.50000000 0.34655900 1.0
Ga Ga13 1 0.50000000 0.00000000 0.18011350 1.0
Ga Ga14 1 0.00000000 0.50000000 0.01395550 1.0
Ga Ga15 1 0.50000000 0.50000000 0.48626700 1.0
Ga Ga16 1 0.50000000 0.00000000 0.84655900 1.0
Ga Ga17 1 0.00000000 0.50000000 0.68011350 1.0
Ga Ga18 1 0.50000000 0.00000000 0.51395550 1.0
Ga Ga19 1 0.00000000 0.00000000 0.98626700 1.0
Si Si20 1 0.00000000 0.00000000 0.31900250 1.0
Si Si21 1 0.50000000 0.50000000 0.15268800 1.0
Si Si22 1 0.00000000 0.50000000 0.40273350 1.0
Si Si23 1 0.50000000 0.00000000 0.23655750 1.0
Si Si24 1 0.00000000 0.50000000 0.07006000 1.0
Si Si25 1 0.50000000 0.50000000 0.43002450 1.0
Si Si26 1 0.00000000 0.00000000 0.26381300 1.0
Si Si27 1 0.50000000 0.50000000 0.09776800 1.0
Si Si28 1 0.50000000 0.50000000 0.81900250 1.0
Si Si29 1 0.00000000 0.00000000 0.65268800 1.0
Si Si30 1 0.50000000 0.00000000 0.90273350 1.0
Si Si31 1 0.00000000 0.50000000 0.73655750 1.0
Si Si32 1 0.50000000 0.00000000 0.57006000 1.0
Si Si33 1 0.00000000 0.00000000 0.93002450 1.0
Si Si34 1 0.50000000 0.50000000 0.76381300 1.0
Si Si35 1 0.00000000 0.00000000 0.59776800 1.0
| [
[
3.5993809097756677,
2.6559967394533484,
15.581754764028297
],
[
0.8301075008767073,
4.0750250732308935,
8.564638233173463
],
[
2.2423646021940913,
1.2505854407029748,
1.5807400663014037
],
[
1.8583778192710583,
2.996431104555955,
19.173849161060108
],
... | [
[
4.139433632620093,
0,
-0.4012037982056402
],
[
-0.04091256865904155,
4.244711666823844,
-0.4221167981498279
],
[
0,
0,
21.554969343858914
]
] | [
60,
60,
60,
60,
60,
60,
31,
31,
31,
31,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.665999 | 0 | 0 | 44 | 44 | [
"Ga",
"Nd",
"Si"
] |
mp-1206323 | mp-1206323 | CsYbH3 | # generated using pymatgen
data_CsYbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61224800
_cell_length_b 4.61224800
_cell_length_c 4.61224800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbH3
_chemical_formula_sum 'Cs1 Yb1 H3'
_cell_volume 98.11557506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.50000000 0.00000000 0.00000000 1
H H3 1 0.00000000 0.50000000 0.00000000 1
H H4 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CsYbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61224800
_cell_length_b 4.61224800
_cell_length_c 4.61224800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbH3
_chemical_formula_sum 'Cs1 Yb1 H3'
_cell_volume 98.11557506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
H H2 1 0.50000000 0.00000000 0.00000000 1.0
H H3 1 0.00000000 0.50000000 0.00000000 1.0
H H4 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.306124,
2.306124,
2.3061240000000005
],
[
0,
0,
0
],
[
2.306124,
0,
1.4120936875184455e-16
],
[
-1.4120936875184455e-16,
2.306124,
1.4120936875184455e-16
],
[
0,
0,
2.306124
]
] | [
[
4.612248,
0,
2.824187375036891e-16
],
[
-2.824187375036891e-16,
4.612248,
2.824187375036891e-16
],
[
0,
0,
4.612248
]
] | [
55,
70,
1,
1,
1
] | [
1,
1,
1
] | -0.471928 | 3.3325 | 0.049991 | 221 | 221 | [
"Cs",
"H",
"Yb"
] |
mp-1222900 | mp-1222900 | LaZrNO2 | # generated using pymatgen
data_LaZrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80212100
_cell_length_b 5.88270300
_cell_length_c 8.42615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZrNO2
_chemical_formula_sum 'La4 Zr4 N4 O8'
_cell_volume 287.60292765
_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 0.49258600 0.54041400 0.25000000 1
La La1 1 0.00741400 0.04041400 0.25000000 1
La La2 1 0.50741400 0.45958600 0.75000000 1
La La3 1 0.99258600 0.95958600 0.75000000 1
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1
Zr Zr7 1 0.00000000 0.50000000 0.00000000 1
N N8 1 0.40727500 0.96619900 0.25000000 1
N N9 1 0.09272500 0.46619900 0.25000000 1
N N10 1 0.59272500 0.03380100 0.75000000 1
N N11 1 0.90727500 0.53380100 0.75000000 1
O O12 1 0.80852700 0.80854000 0.04504500 1
O O13 1 0.69147300 0.30854000 0.45495500 1
O O14 1 0.19147300 0.19146000 0.54504500 1
O O15 1 0.30852700 0.69146000 0.95495500 1
O O16 1 0.19147300 0.19146000 0.95495500 1
O O17 1 0.30852700 0.69146000 0.54504500 1
O O18 1 0.80852700 0.80854000 0.45495500 1
O O19 1 0.69147300 0.30854000 0.04504500 1
| # generated using pymatgen
data_LaZrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80212100
_cell_length_b 5.88270300
_cell_length_c 8.42615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZrNO2
_chemical_formula_sum 'La4 Zr4 N4 O8'
_cell_volume 287.60292765
_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 0.49258600 0.54041400 0.25000000 1.0
La La1 1 0.00741400 0.04041400 0.25000000 1.0
La La2 1 0.50741400 0.45958600 0.75000000 1.0
La La3 1 0.99258600 0.95958600 0.75000000 1.0
Zr Zr4 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.50000000 0.00000000 1.0
N N8 1 0.40727500 0.96619900 0.25000000 1.0
N N9 1 0.09272500 0.46619900 0.25000000 1.0
N N10 1 0.59272500 0.03380100 0.75000000 1.0
N N11 1 0.90727500 0.53380100 0.75000000 1.0
O O12 1 0.80852700 0.80854000 0.04504500 1.0
O O13 1 0.69147300 0.30854000 0.45495500 1.0
O O14 1 0.19147300 0.19146000 0.54504500 1.0
O O15 1 0.30852700 0.69146000 0.95495500 1.0
O O16 1 0.19147300 0.19146000 0.95495500 1.0
O O17 1 0.30852700 0.69146000 0.54504500 1.0
O O18 1 0.80852700 0.80854000 0.45495500 1.0
O O19 1 0.69147300 0.30854000 0.04504500 1.0
| [
[
2.858043574906,
3.179095059042,
2.1065395000000002
],
[
0.04301692509399998,
0.237743559042,
2.1065395
],
[
2.944077425094,
2.7036079409580003,
6.3196185
],
[
5.759104074905999,
5.644959440958001,
6.3196185
],
[
2.9010605,
0,
1.7763872277... | [
[
5.802121,
0,
3.55277445545782e-16
],
[
-3.602116699642266e-16,
5.882703,
3.602116699642266e-16
],
[
0,
0,
8.426158
]
] | [
57,
57,
57,
57,
40,
40,
40,
40,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.063274 | 1.7294 | 0.052692 | 62 | 62 | [
"La",
"N",
"O",
"Zr"
] |
mp-1217195 | mp-1217195 | Ti5Nb5Ge6 | # generated using pymatgen
data_Ti5Nb5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66552836
_cell_length_b 7.66552836
_cell_length_c 5.34214700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.93251621
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Nb5Ge6
_chemical_formula_sum 'Ti5 Nb5 Ge6'
_cell_volume 272.03549816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25633800 0.99968200 0.50000000 1
Ti Ti1 1 0.99968200 0.25633800 0.50000000 1
Ti Ti2 1 0.25657600 0.25657600 0.00000000 1
Ti Ti3 1 0.74550500 0.00029800 0.00000000 1
Ti Ti4 1 0.00029800 0.74550500 0.00000000 1
Nb Nb5 1 0.66708300 0.33401800 0.24886100 1
Nb Nb6 1 0.33401800 0.66708300 0.24886100 1
Nb Nb7 1 0.33401800 0.66708300 0.75113900 1
Nb Nb8 1 0.66708300 0.33401800 0.75113900 1
Nb Nb9 1 0.74102500 0.74102500 0.50000000 1
Ge Ge10 1 0.38094000 0.38094000 0.50000000 1
Ge Ge11 1 0.61500100 0.00304200 0.50000000 1
Ge Ge12 1 0.00304200 0.61500100 0.50000000 1
Ge Ge13 1 0.61608500 0.61608500 0.00000000 1
Ge Ge14 1 0.38288700 0.00041600 0.00000000 1
Ge Ge15 1 0.00041600 0.38288700 0.00000000 1
| # generated using pymatgen
data_Ti5Nb5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67334600
_cell_length_b 13.27256800
_cell_length_c 5.34214700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Nb5Ge6
_chemical_formula_sum 'Ti10 Nb10 Ge12'
_cell_volume 544.07099635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62801000 0.62832800 0.50000000 1.0
Ti Ti1 1 0.62801000 0.37167200 0.50000000 1.0
Ti Ti2 1 0.25657600 0.00000000 0.00000000 1.0
Ti Ti3 1 0.37290150 0.37260350 0.00000000 1.0
Ti Ti4 1 0.37290150 0.62739650 0.00000000 1.0
Ti Ti5 1 0.12801000 0.12832800 0.50000000 1.0
Ti Ti6 1 0.12801000 0.87167200 0.50000000 1.0
Ti Ti7 1 0.75657600 0.50000000 0.00000000 1.0
Ti Ti8 1 0.87290150 0.87260350 0.00000000 1.0
Ti Ti9 1 0.87290150 0.12739650 0.00000000 1.0
Nb Nb10 1 0.50055050 0.16653250 0.24886100 1.0
Nb Nb11 1 0.50055050 0.83346750 0.24886100 1.0
Nb Nb12 1 0.50055050 0.83346750 0.75113900 1.0
Nb Nb13 1 0.50055050 0.16653250 0.75113900 1.0
Nb Nb14 1 0.74102500 0.00000000 0.50000000 1.0
Nb Nb15 1 0.00055050 0.66653250 0.24886100 1.0
Nb Nb16 1 0.00055050 0.33346750 0.24886100 1.0
Nb Nb17 1 0.00055050 0.33346750 0.75113900 1.0
Nb Nb18 1 0.00055050 0.66653250 0.75113900 1.0
Nb Nb19 1 0.24102500 0.50000000 0.50000000 1.0
Ge Ge20 1 0.38094000 0.00000000 0.50000000 1.0
Ge Ge21 1 0.30902150 0.30597950 0.50000000 1.0
Ge Ge22 1 0.30902150 0.69402050 0.50000000 1.0
Ge Ge23 1 0.61608500 0.00000000 0.00000000 1.0
Ge Ge24 1 0.19165150 0.19123550 0.00000000 1.0
Ge Ge25 1 0.19165150 0.80876450 0.00000000 1.0
Ge Ge26 1 0.88094000 0.50000000 0.50000000 1.0
Ge Ge27 1 0.80902150 0.80597950 0.50000000 1.0
Ge Ge28 1 0.80902150 0.19402050 0.50000000 1.0
Ge Ge29 1 0.11608500 0.50000000 0.00000000 1.0
Ge Ge30 1 0.69165150 0.69123550 0.00000000 1.0
Ge Ge31 1 0.69165150 0.30876450 0.00000000 1.0
| [
[
2.6710734999999994,
6.640939481536244,
-1.8587600126112303
],
[
2.6710735,
1.7028666564147774,
6.682612597807845
],
[
-1.0436732117643212e-16,
1.704447702784129,
0.9854021439940497
],
[
5.342147,
0.001979629487674881,
5.713549887140979
],
[
5.342... | [
[
5.342147,
0,
3.2711216120623174e-16
],
[
-4.0676961670784533e-16,
6.64305197206336,
-3.824942553088792
],
[
0,
0,
7.66552836
]
] | [
22,
22,
22,
22,
22,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.546658 | 0 | 0.041234 | 38 | 38 | [
"Ge",
"Nb",
"Ti"
] |
mp-1378 | mp-1378 | LiC | # generated using pymatgen
data_LiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05428370
_cell_length_b 4.05428370
_cell_length_c 4.05428370
_cell_angle_alpha 126.83623407
_cell_angle_beta 106.52887616
_cell_angle_gamma 96.65966845
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC
_chemical_formula_sum 'Li2 C2'
_cell_volume 47.43302731
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73828700 0.23828700 0.50000000 1
Li Li1 1 0.26171300 0.76171300 0.50000000 1
C C2 1 0.87011900 0.00000000 0.87011900 1
C C3 1 0.12988100 0.00000000 0.12988100 1
| # generated using pymatgen
data_LiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62839200
_cell_length_b 4.84991800
_cell_length_c 5.39091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC
_chemical_formula_sum 'Li4 C4'
_cell_volume 94.86605457
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.73828700 1.0
Li Li1 1 0.50000000 0.00000000 0.26171300 1.0
Li Li2 1 0.00000000 0.50000000 0.23828700 1.0
Li Li3 1 0.00000000 0.50000000 0.76171300 1.0
C C4 1 0.50000000 0.37011900 0.50000000 1.0
C C5 1 0.50000000 0.62988100 0.50000000 1.0
C C6 1 0.00000000 0.87011900 0.00000000 1.0
C C7 1 0.00000000 0.12988100 0.00000000 1.0
| [
[
1.1530802821783597,
0.9436188856693857,
1.7498158438324467
],
[
3.543263690936731,
2.661929503861841,
5.081525187228713
],
[
1.2629675830552327,
3.137256159150521,
1.530202555311016
],
[
0.18852075710885136,
0.46829223038070517,
3.677518932095144
]
] | [
[
3.2448556329510065,
0,
1.6236195436549996
],
[
1.4514883401640837,
3.605548389531226,
1.1534377873132915
],
[
0,
0,
4.054283700092868
]
] | [
3,
3,
6,
6
] | [
1,
1,
1
] | 0.012409 | 3.4502 | 0.015821 | 71 | 71 | [
"Li",
"C"
] |
mp-1174329 | mp-1174329 | Li5Mn2CoO8 | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98847918
_cell_length_b 5.87971459
_cell_length_c 5.87974108
_cell_angle_alpha 119.80751289
_cell_angle_beta 73.56913182
_cell_angle_gamma 106.43064312
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 141.41848061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.99999900 0.49924200 0.49924200 1
Li Li1 1 0.00203800 0.49640800 0.99690000 1
Li Li2 1 0.99795900 0.99690300 0.49640800 1
Li Li3 1 0.50439100 0.25255600 0.75016000 1
Li Li4 1 0.49561000 0.75016500 0.25255600 1
Mn Mn5 1 0.00000900 0.99752400 0.99754700 1
Mn Mn6 1 0.49999500 0.74528100 0.74527300 1
Co Co7 1 0.49999700 0.26419200 0.26418900 1
O O8 1 0.74788400 0.65397200 0.87698600 1
O O9 1 0.25211200 0.87699100 0.65397500 1
O O10 1 0.75275400 0.11979400 0.33856300 1
O O11 1 0.24724800 0.33855800 0.11979700 1
O O12 1 0.27866100 0.39984400 0.63135700 1
O O13 1 0.72134100 0.63135900 0.39984000 1
O O14 1 0.24578500 0.87487500 0.10233400 1
O O15 1 0.75421800 0.10233800 0.87487500 1
| # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17409641
_cell_length_b 5.89682626
_cell_length_c 4.98847918
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.08266092
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li10 Mn4 Co2 O16'
_cell_volume 282.83696136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00075650 0.50000000 1.0
Li Li1 1 0.75024750 0.75334450 0.49795900 1.0
Li Li2 1 0.24975250 0.75334450 0.50204100 1.0
Li Li3 1 0.74880350 0.99864050 0.99560600 1.0
Li Li4 1 0.25119650 0.99864050 0.00439400 1.0
Li Li5 1 0.00000000 0.50075650 0.50000000 1.0
Li Li6 1 0.25024750 0.25334450 0.49795900 1.0
Li Li7 1 0.74975250 0.25334450 0.50204100 1.0
Li Li8 1 0.24880350 0.49864050 0.99560600 1.0
Li Li9 1 0.75119650 0.49864050 0.00439400 1.0
Mn Mn10 1 0.50000000 0.50246300 0.50000000 1.0
Mn Mn11 1 0.50000000 0.75472150 0.00000000 1.0
Mn Mn12 1 0.00000000 0.00246300 0.50000000 1.0
Mn Mn13 1 0.00000000 0.25472150 0.00000000 1.0
Co Co14 1 0.50000000 0.23580800 0.00000000 1.0
Co Co15 1 0.00000000 0.73580800 0.00000000 1.0
O O16 1 0.61150850 0.73451950 0.75211300 1.0
O O17 1 0.38849150 0.73451950 0.24788700 1.0
O O18 1 0.60938600 0.27082000 0.74724300 1.0
O O19 1 0.39061400 0.27082000 0.25275700 1.0
O O20 1 0.61575800 0.98439800 0.22133600 1.0
O O21 1 0.38424200 0.98439800 0.77866400 1.0
O O22 1 0.11373100 0.01139400 0.25421200 1.0
O O23 1 0.88626900 0.01139400 0.74578800 1.0
O O24 1 0.11150850 0.23451950 0.75211300 1.0
O O25 1 0.88849150 0.23451950 0.24788700 1.0
O O26 1 0.10938600 0.77082000 0.74724300 1.0
O O27 1 0.89061400 0.77082000 0.25275700 1.0
O O28 1 0.11575800 0.48439800 0.22133600 1.0
O O29 1 0.88424200 0.48439800 0.77866400 1.0
O O30 1 0.61373100 0.51139400 0.25421200 1.0
O O31 1 0.38626900 0.51139400 0.74578800 1.0
| [
[
0.4353412885490741,
2.509568625260702,
4.403480387554402
],
[
5.207872220526355,
2.495322793611945,
2.8772525565127087
],
[
0.8790600752280128,
5.011189946415305,
5.877552830281644
],
[
2.5915968273474426,
1.2695378468184608,
2.9064689280780813
],
[
... | [
[
4.784758287819912,
0,
1.4110324788721624
],
[
0.8719949519286961,
5.026757815369504,
2.9227340503869548
],
[
0,
0,
5.87974108
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.033427 | 1.3357 | 0.039639 | 5 | 5 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1105178 | mp-1105178 | Er2Sn5 | # generated using pymatgen
data_Er2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38761900
_cell_length_b 4.42273000
_cell_length_c 19.11049100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Sn5
_chemical_formula_sum 'Er4 Sn10'
_cell_volume 370.84393536
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.00000000 0.20044700 1
Er Er1 1 0.00000000 0.50000000 0.79955300 1
Er Er2 1 0.50000000 0.50000000 0.62889700 1
Er Er3 1 0.00000000 0.00000000 0.37110300 1
Sn Sn4 1 0.50000000 0.50000000 0.92314200 1
Sn Sn5 1 0.00000000 0.00000000 0.07685800 1
Sn Sn6 1 0.50000000 0.50000000 0.07674500 1
Sn Sn7 1 0.00000000 0.00000000 0.92325500 1
Sn Sn8 1 0.50000000 0.00000000 0.76740500 1
Sn Sn9 1 0.00000000 0.50000000 0.23259500 1
Sn Sn10 1 0.50000000 0.50000000 0.34089700 1
Sn Sn11 1 0.00000000 0.00000000 0.65910300 1
Sn Sn12 1 0.50000000 0.00000000 0.50053100 1
Sn Sn13 1 0.00000000 0.50000000 0.49946900 1
| # generated using pymatgen
data_Er2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38761900
_cell_length_b 4.42273000
_cell_length_c 19.11049100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Sn5
_chemical_formula_sum 'Er4 Sn10'
_cell_volume 370.84393536
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.00000000 0.20044700 1.0
Er Er1 1 0.00000000 0.50000000 0.79955300 1.0
Er Er2 1 0.50000000 0.50000000 0.62889700 1.0
Er Er3 1 0.00000000 0.00000000 0.37110300 1.0
Sn Sn4 1 0.50000000 0.50000000 0.92314200 1.0
Sn Sn5 1 0.00000000 0.00000000 0.07685800 1.0
Sn Sn6 1 0.50000000 0.50000000 0.07674500 1.0
Sn Sn7 1 0.00000000 0.00000000 0.92325500 1.0
Sn Sn8 1 0.50000000 0.00000000 0.76740500 1.0
Sn Sn9 1 0.00000000 0.50000000 0.23259500 1.0
Sn Sn10 1 0.50000000 0.50000000 0.34089700 1.0
Sn Sn11 1 0.00000000 0.00000000 0.65910300 1.0
Sn Sn12 1 0.50000000 0.00000000 0.50053100 1.0
Sn Sn13 1 0.00000000 0.50000000 0.49946900 1.0
| [
[
2.1938095,
0,
3.830640589477
],
[
-1.3540705344982433e-16,
2.211365,
15.279850410522998
],
[
2.1938095,
2.211365,
12.018530458427001
],
[
0,
0,
7.091960541573
],
[
2.1938095,
2.211365,
17.641696882722
],
[
0,
0,
1.46879411... | [
[
4.387619,
0,
2.686641782114055e-16
],
[
-2.7081410689964866e-16,
4.42273,
2.7081410689964866e-16
],
[
0,
0,
19.110491
]
] | [
68,
68,
68,
68,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.475606 | 0 | 0.004368 | 59 | 59 | [
"Er",
"Sn"
] |
mp-1077167 | mp-1077167 | TmCuSn | # generated using pymatgen
data_TmCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49724216
_cell_length_b 4.49724216
_cell_length_c 7.23002100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000231
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuSn
_chemical_formula_sum 'Tm2 Cu2 Sn2'
_cell_volume 126.63761608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Sn Sn4 1 0.33333300 0.66666700 0.75000000 1
Sn Sn5 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_TmCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49724216
_cell_length_b 4.49724216
_cell_length_c 7.23002100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuSn
_chemical_formula_sum 'Tm2 Cu2 Sn2'
_cell_volume 126.63761920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Sn Sn4 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
0,
0,
3.6150105
],
[
0,
0,
0
],
[
2.2486210014879604,
1.2982420009531155,
5.4225157500000005
],
[
5.273049035003164e-16,
2.596484001906231,
1.8075052500000006
],
[
2.2486210014879604,
1.2982420009531155,
1.8075052500000008
],
[
5.... | [
[
4.497242002975921,
0,
1.2739649749998195e-15
],
[
-2.248621001487961,
3.8947260028593464,
2.7537666081172644e-16
],
[
0,
0,
7.230021
]
] | [
69,
69,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.526875 | 0 | 0 | 194 | 194 | [
"Cu",
"Sn",
"Tm"
] |
mp-1101415 | mp-1101415 | Sm4Th3O12 | # generated using pymatgen
data_Sm4Th3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90374845
_cell_length_b 3.90374845
_cell_length_c 23.12412740
_cell_angle_alpha 94.84201545
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Th3O12
_chemical_formula_sum 'Sm4 Th3 O12'
_cell_volume 303.72946934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.14186700 0.28373400 0.42560100 1
Sm Sm1 1 0.85912100 0.71824200 0.57736200 1
Sm Sm2 1 0.28725300 0.57450700 0.86176000 1
Sm Sm3 1 0.57004200 0.14008600 0.71012800 1
Th Th4 1 0.99892100 0.99784200 0.99676300 1
Th Th5 1 0.71346000 0.42692000 0.14038100 1
Th Th6 1 0.42773100 0.85546100 0.28319200 1
O O7 1 0.39350700 0.78701300 0.18052000 1
O O8 1 0.67892100 0.35784300 0.03676400 1
O O9 1 0.03605100 0.07210300 0.10815300 1
O O10 1 0.75021300 0.50042600 0.25063900 1
O O11 1 0.46909000 0.93818000 0.40727000 1
O O12 1 0.10717500 0.21435000 0.32152700 1
O O13 1 0.17391500 0.34783000 0.52174500 1
O O14 1 0.89707300 0.79414600 0.69121800 1
O O15 1 0.53581200 0.07162400 0.60743600 1
O O16 1 0.60219800 0.20439800 0.80659600 1
O O17 1 0.32156900 0.64313700 0.96470600 1
O O18 1 0.96465200 0.92930300 0.89395400 1
| # generated using pymatgen
data_Sm4Th3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90374845
_cell_length_b 3.90374845
_cell_length_c 69.04208612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Th3O12
_chemical_formula_sum 'Sm12 Th9 O36'
_cell_volume 911.18840892
_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
Sm Sm0 1 0.00000000 0.00000000 0.14186700 1.0
Sm Sm1 1 0.66666667 0.33333333 0.19245400 1.0
Sm Sm2 1 0.00000000 0.00000000 0.28725333 1.0
Sm Sm3 1 0.33333333 0.66666667 0.23670933 1.0
Sm Sm4 1 0.66666667 0.33333333 0.47520033 1.0
Sm Sm5 1 0.33333333 0.66666667 0.52578733 1.0
Sm Sm6 1 0.66666667 0.33333333 0.62058667 1.0
Sm Sm7 1 0.00000000 0.00000000 0.57004267 1.0
Sm Sm8 1 0.33333333 0.66666667 0.80853367 1.0
Sm Sm9 1 0.00000000 0.00000000 0.85912067 1.0
Sm Sm10 1 0.33333333 0.66666667 0.95392000 1.0
Sm Sm11 1 0.66666667 0.33333333 0.90337600 1.0
Th Th12 1 0.66666667 0.33333333 0.33225433 1.0
Th Th13 1 0.66666667 0.33333333 0.04679367 1.0
Th Th14 1 0.33333333 0.66666667 0.09439733 1.0
Th Th15 1 0.33333333 0.66666667 0.66558767 1.0
Th Th16 1 0.33333333 0.66666667 0.38012700 1.0
Th Th17 1 0.00000000 0.00000000 0.42773067 1.0
Th Th18 1 0.00000000 0.00000000 0.99892100 1.0
Th Th19 1 0.00000000 0.00000000 0.71346033 1.0
Th Th20 1 0.66666667 0.33333333 0.76106400 1.0
O O21 1 0.33333333 0.66666667 0.06017333 1.0
O O22 1 0.66666667 0.33333333 0.01225467 1.0
O O23 1 0.00000000 0.00000000 0.03605100 1.0
O O24 1 0.66666667 0.33333333 0.08354633 1.0
O O25 1 0.33333333 0.66666667 0.13575667 1.0
O O26 1 0.00000000 0.00000000 0.10717567 1.0
O O27 1 0.00000000 0.00000000 0.17391500 1.0
O O28 1 0.66666667 0.33333333 0.23040600 1.0
O O29 1 0.33333333 0.66666667 0.20247867 1.0
O O30 1 0.33333333 0.66666667 0.26886533 1.0
O O31 1 0.00000000 0.00000000 0.32156867 1.0
O O32 1 0.66666667 0.33333333 0.29798467 1.0
O O33 1 0.00000000 0.00000000 0.39350667 1.0
O O34 1 0.33333333 0.66666667 0.34558800 1.0
O O35 1 0.66666667 0.33333333 0.36938433 1.0
O O36 1 0.33333333 0.66666667 0.41687967 1.0
O O37 1 0.00000000 0.00000000 0.46909000 1.0
O O38 1 0.66666667 0.33333333 0.44050900 1.0
O O39 1 0.66666667 0.33333333 0.50724833 1.0
O O40 1 0.33333333 0.66666667 0.56373933 1.0
O O41 1 0.00000000 0.00000000 0.53581200 1.0
O O42 1 0.00000000 0.00000000 0.60219867 1.0
O O43 1 0.66666667 0.33333333 0.65490200 1.0
O O44 1 0.33333333 0.66666667 0.63131800 1.0
O O45 1 0.66666667 0.33333333 0.72684000 1.0
O O46 1 0.00000000 0.00000000 0.67892133 1.0
O O47 1 0.33333333 0.66666667 0.70271767 1.0
O O48 1 0.00000000 0.00000000 0.75021300 1.0
O O49 1 0.66666667 0.33333333 0.80242333 1.0
O O50 1 0.33333333 0.66666667 0.77384233 1.0
O O51 1 0.33333333 0.66666667 0.84058167 1.0
O O52 1 0.00000000 0.00000000 0.89707267 1.0
O O53 1 0.66666667 0.33333333 0.86914533 1.0
O O54 1 0.66666667 0.33333333 0.93553200 1.0
O O55 1 0.33333333 0.66666667 0.98823533 1.0
O O56 1 0.00000000 0.00000000 0.96465133 1.0
| [
[
0.8257750034836598,
0.479042238469527,
13.375968780698246
],
[
5.000740798996494,
2.900993514743941,
10.339312159067445
],
[
1.6720352232305293,
0.9699704594396551,
3.3859850433054675
],
[
3.3180865346595056,
1.924867331980821,
7.078706537497183
],
[... | [
[
3.8898168684267294,
0,
0.32950977372497875
],
[
1.930951904322817,
3.3766995740343217,
0.3295097734300466
],
[
0,
0,
23.124127400294928
]
] | [
62,
62,
62,
62,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.024059 | 2.4431 | 0.0775 | 160 | 160 | [
"O",
"Sm",
"Th"
] |
mp-755871 | mp-755871 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61496800
_cell_length_b 5.62936007
_cell_length_c 7.39209879
_cell_angle_alpha 71.90979678
_cell_angle_beta 72.51004462
_cell_angle_gamma 71.80766807
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.57016021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68651400 0.67983300 0.83789400 1
V V1 1 0.33405700 0.33862500 0.67012200 1
V V2 1 0.68812800 0.61640900 0.31415200 1
V V3 1 0.33769000 0.32991500 0.15768200 1
V V4 1 0.98162200 0.98920500 0.51267400 1
V V5 1 0.97966600 0.03148600 0.00388000 1
O O6 1 0.04588900 0.63973900 0.66430900 1
O O7 1 0.22637800 0.23122400 0.96691800 1
O O8 1 0.76805600 0.76830200 0.04533900 1
O O9 1 0.44022400 0.43723600 0.36331400 1
O O10 1 0.63521100 0.03227700 0.66866100 1
O O11 1 0.97019000 0.35328900 0.33535500 1
O O12 1 0.68486800 0.31947600 0.99566000 1
F F13 1 0.36985000 0.95217100 0.33782500 1
F F14 1 0.57787100 0.57373700 0.62179800 1
F F15 1 0.88493700 0.89000500 0.30459200 1
F F16 1 0.09557400 0.10540700 0.70315400 1
F F17 1 0.29327200 0.71166200 0.99667500 1
| # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61496800
_cell_length_b 5.62936007
_cell_length_c 7.39209879
_cell_angle_alpha 71.90979678
_cell_angle_beta 72.51004462
_cell_angle_gamma 71.80766807
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 205.57016021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68651400 0.67983300 0.83789400 1.0
V V1 1 0.33405700 0.33862500 0.67012200 1.0
V V2 1 0.68812800 0.61640900 0.31415200 1.0
V V3 1 0.33769000 0.32991500 0.15768200 1.0
V V4 1 0.98162200 0.98920500 0.51267400 1.0
V V5 1 0.97966600 0.03148600 0.00388000 1.0
O O6 1 0.04588900 0.63973900 0.66430900 1.0
O O7 1 0.22637800 0.23122400 0.96691800 1.0
O O8 1 0.76805600 0.76830200 0.04533900 1.0
O O9 1 0.44022400 0.43723600 0.36331400 1.0
O O10 1 0.63521100 0.03227700 0.66866100 1.0
O O11 1 0.97019000 0.35328900 0.33535500 1.0
O O12 1 0.68486800 0.31947600 0.99566000 1.0
F F13 1 0.36985000 0.95217100 0.33782500 1.0
F F14 1 0.57787100 0.57373700 0.62179800 1.0
F F15 1 0.88493700 0.89000500 0.30459200 1.0
F F16 1 0.09557400 0.10540700 0.70315400 1.0
F F17 1 0.29327200 0.71166200 0.99667500 1.0
| [
[
4.554834575540222,
3.530236235884776,
8.540642004968763
],
[
2.2264792264378848,
1.7584116178186147,
6.109248746727322
],
[
4.481539695362306,
3.200888141536964,
4.560948242690074
],
[
2.234682756687553,
1.7131823370767907,
2.3121473508063746
],
[
... | [
[
5.355386082843394,
0,
1.6875146057771757
],
[
1.2919158885536193,
5.192799166684724,
1.7479945506469852
],
[
0,
0,
7.39209879
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.756644 | 0.8134 | 0.030588 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-13045 | mp-13045 | EuCuSn2 | # generated using pymatgen
data_EuCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92153635
_cell_length_b 9.92153635
_cell_length_c 4.58623900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.77758936
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCuSn2
_chemical_formula_sum 'Eu2 Cu2 Sn4'
_cell_volume 199.47848213
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.60819000 0.39181000 0.25000000 1
Eu Eu1 1 0.39181000 0.60819000 0.75000000 1
Cu Cu2 1 0.17474400 0.82525600 0.75000000 1
Cu Cu3 1 0.82525600 0.17474400 0.25000000 1
Sn Sn4 1 0.24866400 0.75133600 0.25000000 1
Sn Sn5 1 0.75133600 0.24866400 0.75000000 1
Sn Sn6 1 0.04306500 0.95693500 0.75000000 1
Sn Sn7 1 0.95693500 0.04306500 0.25000000 1
| # generated using pymatgen
data_EuCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50123800
_cell_length_b 19.32579599
_cell_length_c 4.58623900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCuSn2
_chemical_formula_sum 'Eu4 Cu4 Sn8'
_cell_volume 398.95696385
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.89181000 0.25000000 1.0
Eu Eu1 1 0.00000000 0.60819000 0.75000000 1.0
Eu Eu2 1 0.00000000 0.39181000 0.25000000 1.0
Eu Eu3 1 0.50000000 0.10819000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.82525600 0.75000000 1.0
Cu Cu5 1 0.50000000 0.67474400 0.25000000 1.0
Cu Cu6 1 0.50000000 0.32525600 0.75000000 1.0
Cu Cu7 1 0.00000000 0.17474400 0.25000000 1.0
Sn Sn8 1 0.00000000 0.75133600 0.25000000 1.0
Sn Sn9 1 0.50000000 0.74866400 0.75000000 1.0
Sn Sn10 1 0.00000000 0.95693500 0.75000000 1.0
Sn Sn11 1 0.50000000 0.54306500 0.25000000 1.0
Sn Sn12 1 0.50000000 0.25133600 0.25000000 1.0
Sn Sn13 1 0.00000000 0.24866400 0.75000000 1.0
Sn Sn14 1 0.50000000 0.45693500 0.75000000 1.0
Sn Sn15 1 0.00000000 0.04306500 0.25000000 1.0
| [
[
2.666242940723899,
1.14655975,
1.5258181687727124
],
[
1.7176550857545028,
3.43967925,
7.374649326691226
],
[
0.7660598767389428,
3.43967925,
3.2890322399717515
],
[
3.6178381497394594,
1.14655975,
5.611435255492187
],
[
1.0901176188562252,
1... | [
[
4.383898026478401,
0,
-1.0210688545360627
],
[
7.375234812730327e-16,
4.586239,
2.808261455737379e-16
],
[
0,
0,
9.92153635
]
] | [
63,
63,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.429923 | 0 | 0.007617 | 63 | 63 | [
"Cu",
"Eu",
"Sn"
] |
mp-1070572 | mp-1070572 | ThSi3Os | # generated using pymatgen
data_ThSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82375560
_cell_length_b 5.82375560
_cell_length_c 5.82375560
_cell_angle_alpha 137.14790557
_cell_angle_beta 137.14790557
_cell_angle_gamma 62.21055986
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi3Os
_chemical_formula_sum 'Th1 Si3 Os1'
_cell_volume 90.27217292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.99481300 0.99481300 0.00000000 1
Si Si1 1 0.41772600 0.41772600 0.00000000 1
Si Si2 1 0.26329400 0.76329400 0.50000000 1
Si Si3 1 0.76329400 0.26329400 0.50000000 1
Os Os4 1 0.65487300 0.65487300 0.00000000 1
| # generated using pymatgen
data_ThSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25483600
_cell_length_b 4.25483600
_cell_length_c 9.97282600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi3Os
_chemical_formula_sum 'Th2 Si6 Os2'
_cell_volume 180.54434578
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.49481300 1.0
Th Th1 1 0.00000000 0.00000000 0.99481300 1.0
Si Si2 1 0.00000000 0.00000000 0.41772600 1.0
Si Si3 1 0.00000000 0.50000000 0.26329400 1.0
Si Si4 1 0.50000000 0.00000000 0.26329400 1.0
Si Si5 1 0.50000000 0.50000000 0.91772600 1.0
Si Si6 1 0.50000000 0.00000000 0.76329400 1.0
Si Si7 1 0.00000000 0.50000000 0.76329400 1.0
Os Os8 1 0.50000000 0.50000000 0.15487300 1.0
Os Os9 1 0.00000000 0.00000000 0.65487300 1.0
| [
[
3.3334672687396596,
3.893239223896665,
2.6708808841797667
],
[
1.3997363809093197,
1.6347868876275826,
3.5669321972978616
],
[
0.5772904551320949,
2.9871806461767,
1.4711026591056622
],
[
2.862650012554706,
1.0304112714818252,
1.4711026591987229
],
[... | [
[
3.9607836163862853,
0,
-1.5542916483000704
],
[
-0.6099354984589365,
3.9135387493897507,
-1.554291648486191
],
[
0,
0,
5.823755599999999
]
] | [
90,
14,
14,
14,
76
] | [
1,
1,
1
] | -0.633416 | 0 | 0 | 107 | 107 | [
"Os",
"Si",
"Th"
] |
mp-1024941 | mp-1024941 | YB2Rh3 | # generated using pymatgen
data_YB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44952827
_cell_length_b 5.44952827
_cell_length_c 3.13289000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000329
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB2Rh3
_chemical_formula_sum 'Y1 B2 Rh3'
_cell_volume 80.57375130
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_YB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44952827
_cell_length_b 5.44952827
_cell_length_c 3.13289000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB2Rh3
_chemical_formula_sum 'Y1 B2 Rh3'
_cell_volume 80.57375394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.566445,
0,
9.591709276451879e-17
],
[
1.5664450000000008,
1.5731432546672894,
2.724764225331983
],
[
1.5664450000000012,
3.146286509334579,
1.8066396575425908e-7
],
[
1.203027894912973e-32,
1.1537878552132563e-17,
2.724764135
],
[
9.03433053562... | [
[
3.13289,
0,
1.9183418552903757e-16
],
[
1.8068661071241752e-15,
4.719429764001868,
-2.724763864004051
],
[
0,
0,
5.44952827
]
] | [
39,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.697608 | 0 | 0 | 191 | 191 | [
"B",
"Rh",
"Y"
] |
mp-1215267 | mp-1215267 | ZrU4O10 | # generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61194877
_cell_length_b 15.61194877
_cell_length_c 15.61194846
_cell_angle_alpha 13.99654849
_cell_angle_beta 13.99654849
_cell_angle_gamma 13.99654689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrU4O10
_chemical_formula_sum 'Zr1 U4 O10'
_cell_volume 193.72989731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.60139100 0.60139100 0.60139100 1
U U2 1 0.20042900 0.20042900 0.20042900 1
U U3 1 0.79957100 0.79957100 0.79957100 1
U U4 1 0.39860900 0.39860900 0.39860900 1
O O5 1 0.04789000 0.04789000 0.04789000 1
O O6 1 0.85018300 0.85018300 0.85018300 1
O O7 1 0.44930300 0.44930300 0.44930300 1
O O8 1 0.65180700 0.65180700 0.65180700 1
O O9 1 0.25119300 0.25119300 0.25119300 1
O O10 1 0.34819400 0.34819400 0.34819400 1
O O11 1 0.14981700 0.14981700 0.14981700 1
O O12 1 0.74880700 0.74880700 0.74880700 1
O O13 1 0.95211000 0.95211000 0.95211000 1
O O14 1 0.55069700 0.55069700 0.55069700 1
| # generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80430220
_cell_length_b 3.80430220
_cell_length_c 46.37001535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrU4O10
_chemical_formula_sum 'Zr3 U12 O30'
_cell_volume 581.18967143
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.66666667 0.33333333 0.93472433 1.0
U U4 1 0.33333333 0.66666667 0.86709567 1.0
U U5 1 0.00000000 0.00000000 0.79957100 1.0
U U6 1 0.66666667 0.33333333 0.73194233 1.0
U U7 1 0.33333333 0.66666667 0.26805767 1.0
U U8 1 0.00000000 0.00000000 0.20042900 1.0
U U9 1 0.66666667 0.33333333 0.13290433 1.0
U U10 1 0.33333333 0.66666667 0.06527567 1.0
U U11 1 0.00000000 0.00000000 0.60139100 1.0
U U12 1 0.66666667 0.33333333 0.53376233 1.0
U U13 1 0.33333333 0.66666667 0.46623767 1.0
U U14 1 0.00000000 0.00000000 0.39860900 1.0
O O15 1 0.33333333 0.66666667 0.71455667 1.0
O O16 1 0.00000000 0.00000000 0.85018300 1.0
O O17 1 0.66666667 0.33333333 0.78263633 1.0
O O18 1 0.66666667 0.33333333 0.98514033 1.0
O O19 1 0.33333333 0.66666667 0.91785967 1.0
O O20 1 0.66666667 0.33333333 0.68152633 1.0
O O21 1 0.33333333 0.66666667 0.81648367 1.0
O O22 1 0.00000000 0.00000000 0.74880700 1.0
O O23 1 0.00000000 0.00000000 0.95211000 1.0
O O24 1 0.66666667 0.33333333 0.88403033 1.0
O O25 1 0.00000000 0.00000000 0.04789000 1.0
O O26 1 0.66666667 0.33333333 0.18351633 1.0
O O27 1 0.33333333 0.66666667 0.11596967 1.0
O O28 1 0.33333333 0.66666667 0.31847367 1.0
O O29 1 0.00000000 0.00000000 0.25119300 1.0
O O30 1 0.33333333 0.66666667 0.01485967 1.0
O O31 1 0.00000000 0.00000000 0.14981700 1.0
O O32 1 0.66666667 0.33333333 0.08214033 1.0
O O33 1 0.66666667 0.33333333 0.28544333 1.0
O O34 1 0.33333333 0.66666667 0.21736367 1.0
O O35 1 0.66666667 0.33333333 0.38122333 1.0
O O36 1 0.33333333 0.66666667 0.51684967 1.0
O O37 1 0.00000000 0.00000000 0.44930300 1.0
O O38 1 0.00000000 0.00000000 0.65180700 1.0
O O39 1 0.66666667 0.33333333 0.58452633 1.0
O O40 1 0.00000000 0.00000000 0.34819300 1.0
O O41 1 0.66666667 0.33333333 0.48315033 1.0
O O42 1 0.33333333 0.66666667 0.41547367 1.0
O O43 1 0.33333333 0.66666667 0.61877667 1.0
O O44 1 0.00000000 0.00000000 0.55069700 1.0
| [
[
0,
0,
0
],
[
3.389133500130322,
1.976373912815883,
3.614747083490077
],
[
1.1295158030260186,
0.6586773778985295,
6.410490020179906
],
[
4.505975084151079,
2.6276603172380506,
10.128486034868342
],
[
2.246357387046776,
1.3099637823206973,
... | [
[
3.7759597023543456,
0,
0.4635137975241266
],
[
1.8595311848227525,
3.28633769513658,
0.4635137975241266
],
[
0,
0,
15.61194846
]
] | [
40,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.726962 | 0 | 0.036117 | 166 | 166 | [
"O",
"U",
"Zr"
] |
mp-1113040 | mp-1113040 | Cs2KMoI6 | # generated using pymatgen
data_Cs2KMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78424612
_cell_length_b 8.78424612
_cell_length_c 8.78424612
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KMoI6
_chemical_formula_sum 'Cs2 K1 Mo1 I6'
_cell_volume 479.29013348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77309400 0.22690600 0.22690600 1
I I5 1 0.22690600 0.22690600 0.77309400 1
I I6 1 0.22690600 0.77309400 0.77309400 1
I I7 1 0.22690600 0.77309400 0.22690600 1
I I8 1 0.77309400 0.22690600 0.77309400 1
I I9 1 0.77309400 0.77309400 0.22690600 1
| # generated using pymatgen
data_Cs2KMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42280000
_cell_length_b 12.42280000
_cell_length_c 12.42280000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KMoI6
_chemical_formula_sum 'Cs8 K4 Mo4 I24'
_cell_volume 1917.16053303
_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22690600 0.00000000 1.0
I I17 1 0.72690600 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77309400 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72690600 1.0
I I20 1 0.00000000 0.50000000 0.27309400 1.0
I I21 1 0.77309400 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72690600 0.50000000 1.0
I I23 1 0.72690600 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27309400 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22690600 1.0
I I26 1 0.00000000 0.00000000 0.77309400 1.0
I I27 1 0.77309400 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22690600 0.50000000 1.0
I I29 1 0.22690600 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77309400 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22690600 1.0
I I32 1 0.50000000 0.50000000 0.77309400 1.0
I I33 1 0.27309400 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72690600 0.00000000 1.0
I I35 1 0.22690600 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27309400 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72690600 1.0
I I38 1 0.50000000 0.00000000 0.27309400 1.0
I I39 1 0.27309400 0.50000000 0.00000000 1.0
| [
[
2.535793431004963,
1.7930767307519113,
4.392123059999999
],
[
7.607380293014889,
5.379230192255734,
13.17636918
],
[
5.071586862009927,
3.5861534615038217,
8.784246119999999
],
[
0,
0,
0
],
[
3.6865669195161868,
5.544867448335673,
6.38532... | [
[
7.60738029301489,
0,
4.392123059999999
],
[
2.535793431004962,
7.172306923007645,
4.392123059999999
],
[
0,
0,
8.78424612
]
] | [
55,
55,
19,
42,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.195142 | 1.5148 | 0.077849 | 225 | 225 | [
"Cs",
"I",
"K",
"Mo"
] |
mp-5510 | mp-5510 | U(SiAu)2 | # generated using pymatgen
data_U(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06860783
_cell_length_b 6.06860783
_cell_length_c 6.06860783
_cell_angle_alpha 139.56109219
_cell_angle_beta 139.56109219
_cell_angle_gamma 58.52032773
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiAu)2
_chemical_formula_sum 'U1 Si2 Au2'
_cell_volume 93.16167095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.60843200 0.60843200 0.00000000 1
Si Si2 1 0.39156800 0.39156800 0.00000000 1
Au Au3 1 0.25000000 0.75000000 0.50000000 1
Au Au4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_U(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19482600
_cell_length_b 4.19482600
_cell_length_c 10.58862000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiAu)2
_chemical_formula_sum 'U2 Si4 Au4'
_cell_volume 186.32334214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.89156800 1.0
Si Si3 1 0.00000000 0.00000000 0.60843200 1.0
Si Si4 1 0.00000000 0.00000000 0.39156800 1.0
Si Si5 1 0.50000000 0.50000000 0.10843200 1.0
Au Au6 1 0.00000000 0.50000000 0.75000000 1.0
Au Au7 1 0.50000000 0.00000000 0.75000000 1.0
Au Au8 1 0.50000000 0.00000000 0.25000000 1.0
Au Au9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.0700928311747546,
2.372845858742551,
-0.4481498586529286
],
[
1.3322476623804083,
1.5270901386122087,
3.617152758113364
],
[
0.5835939186364467,
2.924951998016069,
1.5845014497276622
],
[
2.8187465749187166,
0.9749839993386897,... | [
[
3.9363229030598514,
0,
-1.4498024652646706
],
[
-0.5339824095046881,
3.899935997354759,
-1.449802465274894
],
[
0,
0,
6.06860783
]
] | [
92,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.207043 | 0 | 0.015941 | 139 | 139 | [
"Au",
"Si",
"U"
] |
mp-653154 | mp-653154 | Ba2Ca2Tl2Cu3O10 | # generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359700
_cell_length_b 3.89897249
_cell_length_c 18.76179861
_cell_angle_alpha 95.83644012
_cell_angle_beta 95.77023244
_cell_angle_gamma 89.93529747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca2Tl2Cu3O10
_chemical_formula_sum 'Ba2 Ca2 Tl2 Cu3 O10'
_cell_volume 281.17531968
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83090100 0.90223000 0.71836300 1
Ba Ba1 1 0.17453400 0.20517000 0.28271300 1
Ca Ca2 1 0.06967100 0.12622100 0.08982000 1
Ca Ca3 1 0.92965700 0.01463100 0.91156800 1
Tl Tl4 1 0.27672500 0.35385700 0.56273700 1
Tl Tl5 1 0.73047700 0.79561900 0.43802500 1
Cu Cu6 1 0.62052100 0.66045200 0.17251300 1
Cu Cu7 1 0.38150100 0.46492300 0.82868400 1
Cu Cu8 1 0.48713800 0.58018300 0.00006400 1
O O9 1 0.12334800 0.66184700 0.17746300 1
O O10 1 0.69392900 0.71381300 0.32686300 1
O O11 1 0.61710600 0.15891400 0.16965800 1
O O12 1 0.23456700 0.17338200 0.45089300 1
O O13 1 0.47649800 0.07785800 0.99341900 1
O O14 1 0.37810700 0.96199900 0.82320900 1
O O15 1 0.31350800 0.37212100 0.67381300 1
O O16 1 0.88284300 0.46878700 0.83211800 1
O O17 1 0.77131100 0.71924500 0.54964900 1
O O18 1 0.98969400 0.58765900 0.00746700 1
| # generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359700
_cell_length_b 3.89897249
_cell_length_c 18.76179861
_cell_angle_alpha 95.83644012
_cell_angle_beta 95.77023244
_cell_angle_gamma 89.93529747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca2Tl2Cu3O10
_chemical_formula_sum 'Ba2 Ca2 Tl2 Cu3 O10'
_cell_volume 281.17531999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83090100 0.90223000 0.71836300 1.0
Ba Ba1 1 0.17453400 0.20517000 0.28271300 1.0
Ca Ca2 1 0.06967100 0.12622100 0.08982000 1.0
Ca Ca3 1 0.92965700 0.01463100 0.91156800 1.0
Tl Tl4 1 0.27672500 0.35385700 0.56273700 1.0
Tl Tl5 1 0.73047700 0.79561900 0.43802500 1.0
Cu Cu6 1 0.62052100 0.66045200 0.17251300 1.0
Cu Cu7 1 0.38150100 0.46492300 0.82868400 1.0
Cu Cu8 1 0.48713800 0.58018300 0.00006400 1.0
O O9 1 0.12334800 0.66184700 0.17746300 1.0
O O10 1 0.69392900 0.71381300 0.32686300 1.0
O O11 1 0.61710600 0.15891400 0.16965800 1.0
O O12 1 0.23456700 0.17338200 0.45089300 1.0
O O13 1 0.47649800 0.07785800 0.99341900 1.0
O O14 1 0.37810700 0.96199900 0.82320900 1.0
O O15 1 0.31350800 0.37212100 0.67381300 1.0
O O16 1 0.88284300 0.46878700 0.83211800 1.0
O O17 1 0.77131100 0.71924500 0.54964900 1.0
O O18 1 0.98969400 0.58765900 0.00746700 1.0
| [
[
0.649900363393573,
0.37921046741540326,
13.58257151640037
],
[
3.1612063406375133,
3.082825568331645,
5.941647639556305
],
[
3.563574770850677,
3.3890369541552987,
2.3948741646222436
],
[
0.23668139076972758,
3.8218496375846214,
17.520802734171447
],
... | [
[
3.863919115132535,
0,
0.39045451735432657
],
[
-0.035639716234264006,
3.8785973960867666,
0.3964826950479589
],
[
0,
0,
18.76179861
]
] | [
56,
56,
20,
20,
81,
81,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.928219 | 0 | 0.017068 | 1 | 1 | [
"Ba",
"Ca",
"Cu",
"O",
"Tl"
] |
mp-41742 | mp-41742 | CaNdTiMnO6 | # generated using pymatgen
data_CaNdTiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314500
_cell_length_b 5.51242900
_cell_length_c 9.34062971
_cell_angle_alpha 54.46292332
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdTiMnO6
_chemical_formula_sum 'Ca2 Nd2 Ti2 Mn2 O12'
_cell_volume 237.69961771
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70108100 0.23795800 0.24998900 1
Ca Ca1 1 0.29891900 0.23795800 0.74998900 1
Nd Nd2 1 0.19708500 0.76347100 0.24978800 1
Nd Nd3 1 0.80291500 0.76347100 0.74978800 1
Ti Ti4 1 0.74405800 0.00068500 0.00088500 1
Ti Ti5 1 0.25594200 0.00068500 0.50088500 1
Mn Mn6 1 0.74756400 0.50188300 0.49947500 1
Mn Mn7 1 0.25243600 0.50188300 0.99947500 1
O O8 1 0.77347400 0.65776100 0.25411800 1
O O9 1 0.03280300 0.84276200 0.95378600 1
O O10 1 0.05115000 0.23289900 0.54669500 1
O O11 1 0.55176700 0.76578400 0.95268300 1
O O12 1 0.53511200 0.15474600 0.54668200 1
O O13 1 0.27563200 0.34205200 0.24590000 1
O O14 1 0.22652600 0.65776100 0.75411800 1
O O15 1 0.96719700 0.84276200 0.45378600 1
O O16 1 0.94885000 0.23289900 0.04669500 1
O O17 1 0.44823300 0.76578400 0.45268300 1
O O18 1 0.46488800 0.15474600 0.04668200 1
O O19 1 0.72436800 0.34205200 0.74590000 1
| # generated using pymatgen
data_CaNdTiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51242900
_cell_length_b 5.67314500
_cell_length_c 9.34062971
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.53707668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdTiMnO6
_chemical_formula_sum 'Ca2 Nd2 Ti2 Mn2 O12'
_cell_volume 237.69961758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76204200 0.29891900 0.24998900 1.0
Ca Ca1 1 0.76204200 0.70108100 0.74998900 1.0
Nd Nd2 1 0.23652900 0.80291500 0.24978800 1.0
Nd Nd3 1 0.23652900 0.19708500 0.74978800 1.0
Ti Ti4 1 0.99931500 0.25594200 0.00088500 1.0
Ti Ti5 1 0.99931500 0.74405800 0.50088500 1.0
Mn Mn6 1 0.49811700 0.25243600 0.49947500 1.0
Mn Mn7 1 0.49811700 0.74756400 0.99947500 1.0
O O8 1 0.34223900 0.22652600 0.25411800 1.0
O O9 1 0.15723800 0.96719700 0.95378600 1.0
O O10 1 0.76710100 0.94885000 0.54669500 1.0
O O11 1 0.23421600 0.44823300 0.95268300 1.0
O O12 1 0.84525400 0.46488800 0.54668200 1.0
O O13 1 0.65794800 0.72436800 0.24590000 1.0
O O14 1 0.34223900 0.77347400 0.75411800 1.0
O O15 1 0.15723800 0.03280300 0.45378600 1.0
O O16 1 0.76710100 0.05115000 0.04669500 1.0
O O17 1 0.23421600 0.55176700 0.45268300 1.0
O O18 1 0.84525400 0.53511200 0.04668200 1.0
O O19 1 0.65794800 0.27563200 0.74590000 1.0
| [
[
2.8224859946792873,
1.6958108302550001,
5.670095105468967
],
[
0.06643730960246158,
3.977334169745,
1.8996791482674302
],
[
5.439012471122783,
4.555053217675,
5.642920776678303
],
[
2.682963786045958,
1.1180917823250003,
1.8725048194767664
],
[
5... | [
[
5.51209737015365,
0,
-0.06046537840964995
],
[
-3.4737994326744057e-16,
5.673145,
3.4737994326744057e-16
],
[
0,
0,
7.601297292812723
]
] | [
20,
20,
60,
60,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.236061 | 0.2405 | 0.023723 | 7 | 7 | [
"Ca",
"Mn",
"Nd",
"O",
"Ti"
] |
mp-863738 | mp-863738 | ErCdPd2 | # generated using pymatgen
data_ErCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77719927
_cell_length_b 4.77719927
_cell_length_c 4.77719927
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdPd2
_chemical_formula_sum 'Er1 Cd1 Pd2'
_cell_volume 77.09124765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_ErCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75598000
_cell_length_b 6.75598000
_cell_length_c 6.75598000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdPd2
_chemical_formula_sum 'Er4 Cd4 Pd8'
_cell_volume 308.36499031
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.758117284506984,
1.9502834351827127,
4.77719927
],
[
4.137175926760475,
2.9254251527740704,
7.165798904999999
],
[
1.3790586422534927,
0.9751417175913561,
2.3885996350000007
]
] | [
[
4.137175926760475,
0,
2.388599635
],
[
1.3790586422534907,
3.900566870365428,
2.388599635
],
[
0,
0,
4.777199269999999
]
] | [
68,
48,
46,
46
] | [
1,
1,
1
] | -0.755483 | 0 | 0 | 225 | 225 | [
"Er",
"Cd",
"Pd"
] |
mp-865733 | mp-865733 | CoTc3 | # generated using pymatgen
data_CoTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37801918
_cell_length_b 5.37801918
_cell_length_c 4.30299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998996
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTc3
_chemical_formula_sum 'Co2 Tc6'
_cell_volume 107.78189314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333300 0.66666700 0.75000000 1
Co Co1 1 0.66666700 0.33333300 0.25000000 1
Tc Tc2 1 0.16710700 0.33421400 0.25000000 1
Tc Tc3 1 0.66578600 0.83289300 0.25000000 1
Tc Tc4 1 0.16710700 0.83289300 0.25000000 1
Tc Tc5 1 0.83289300 0.66578600 0.75000000 1
Tc Tc6 1 0.33421400 0.16710700 0.75000000 1
Tc Tc7 1 0.83289300 0.16710700 0.75000000 1
| # generated using pymatgen
data_CoTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37801918
_cell_length_b 5.37801918
_cell_length_c 4.30299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTc3
_chemical_formula_sum 'Co2 Tc6'
_cell_volume 107.78188207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333333 0.66666667 0.75000000 1.0
Co Co1 1 0.66666667 0.33333333 0.25000000 1.0
Tc Tc2 1 0.16710700 0.33421400 0.25000000 1.0
Tc Tc3 1 0.66578600 0.83289300 0.25000000 1.0
Tc Tc4 1 0.16710700 0.83289300 0.25000000 1.0
Tc Tc5 1 0.83289300 0.66578600 0.75000000 1.0
Tc Tc6 1 0.33421400 0.16710700 0.75000000 1.0
Tc Tc7 1 0.83289300 0.16710700 0.75000000 1.0
| [
[
1.0757477500000014,
3.1050011354119182,
-5.440926028470454e-7
],
[
3.2272432500000003,
1.5525005677059591,
2.689009317953699
],
[
3.2272432500000012,
3.8792005660149576,
-1.3409532930879902
],
[
3.2272432500000003,
1.556602274205838,
-2.727650472928493e-... | [
[
4.302991,
0,
2.634822077454934e-16
],
[
1.783156523575606e-15,
4.657501703117877,
-2.6890104061389044
],
[
0,
0,
5.37801918
]
] | [
27,
27,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | -0.062479 | 0 | 0 | 194 | 194 | [
"Co",
"Tc"
] |
mp-18135 | mp-18135 | Zr4Co7Ge6 | # generated using pymatgen
data_Zr4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84049737
_cell_length_b 6.84049737
_cell_length_c 6.84049737
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Co7Ge6
_chemical_formula_sum 'Zr4 Co7 Ge6'
_cell_volume 246.40025372
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.50000000 0.00000000 1
Zr Zr2 1 0.00000000 0.00000000 0.50000000 1
Zr Zr3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.00000000 0.00000000 1
Co Co5 1 0.75000000 0.50000000 0.25000000 1
Co Co6 1 0.50000000 0.75000000 0.25000000 1
Co Co7 1 0.50000000 0.25000000 0.75000000 1
Co Co8 1 0.75000000 0.25000000 0.50000000 1
Co Co9 1 0.25000000 0.75000000 0.50000000 1
Co Co10 1 0.25000000 0.50000000 0.75000000 1
Ge Ge11 1 0.68071900 0.68071900 0.00000000 1
Ge Ge12 1 0.68071900 0.00000000 0.68071900 1
Ge Ge13 1 0.31928100 0.31928100 0.00000000 1
Ge Ge14 1 0.00000000 0.68071900 0.68071900 1
Ge Ge15 1 0.31928100 0.00000000 0.31928100 1
Ge Ge16 1 0.00000000 0.31928100 0.31928100 1
| # generated using pymatgen
data_Zr4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89872600
_cell_length_b 7.89872600
_cell_length_c 7.89872600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Co7Ge6
_chemical_formula_sum 'Zr8 Co14 Ge12'
_cell_volume 492.80050676
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr1 1 0.75000000 0.25000000 0.75000000 1.0
Zr Zr2 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr3 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr4 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr5 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr6 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr7 1 0.75000000 0.25000000 0.25000000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.25000000 0.00000000 0.50000000 1.0
Co Co10 1 0.00000000 0.25000000 0.50000000 1.0
Co Co11 1 0.50000000 0.25000000 0.00000000 1.0
Co Co12 1 0.50000000 0.00000000 0.75000000 1.0
Co Co13 1 0.00000000 0.50000000 0.75000000 1.0
Co Co14 1 0.25000000 0.50000000 0.00000000 1.0
Co Co15 1 0.50000000 0.50000000 0.50000000 1.0
Co Co16 1 0.75000000 0.50000000 0.00000000 1.0
Co Co17 1 0.50000000 0.75000000 0.00000000 1.0
Co Co18 1 0.00000000 0.75000000 0.50000000 1.0
Co Co19 1 0.00000000 0.50000000 0.25000000 1.0
Co Co20 1 0.50000000 0.00000000 0.25000000 1.0
Co Co21 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge22 1 0.00000000 0.00000000 0.31928100 1.0
Ge Ge23 1 0.68071900 0.00000000 0.00000000 1.0
Ge Ge24 1 0.00000000 0.00000000 0.68071900 1.0
Ge Ge25 1 0.00000000 0.68071900 0.00000000 1.0
Ge Ge26 1 0.31928100 0.00000000 0.00000000 1.0
Ge Ge27 1 0.00000000 0.31928100 0.00000000 1.0
Ge Ge28 1 0.50000000 0.50000000 0.81928100 1.0
Ge Ge29 1 0.18071900 0.50000000 0.50000000 1.0
Ge Ge30 1 0.50000000 0.50000000 0.18071900 1.0
Ge Ge31 1 0.50000000 0.18071900 0.50000000 1.0
Ge Ge32 1 0.81928100 0.50000000 0.50000000 1.0
Ge Ge33 1 0.50000000 0.81928100 0.50000000 1.0
| [
[
-8.881784197001252e-16,
5.585242714295331,
3.420248685
],
[
-1.6123206926513294,
2.7926213571476657,
-1.1400828947472614
],
[
1.6123206926513285,
2.7926213571476657,
1.1400828947472612
],
[
3.224641385302657,
5.585242714295331,
-1.1400828955054774
],
... | [
[
6.449282770605316,
0,
-2.2801657910109543
],
[
-3.2246413853026588,
5.585242714295331,
-2.280165789494523
],
[
0,
0,
6.84049737
]
] | [
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.603046 | 0 | 0 | 229 | 229 | [
"Co",
"Ge",
"Zr"
] |
mp-1078842 | mp-1078842 | GdHg3 | # generated using pymatgen
data_GdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73428398
_cell_length_b 6.73428398
_cell_length_c 5.07666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999983
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdHg3
_chemical_formula_sum 'Gd2 Hg6'
_cell_volume 199.38465667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Gd Gd1 1 0.66666700 0.33333300 0.75000000 1
Hg Hg2 1 0.83503500 0.16496500 0.25000000 1
Hg Hg3 1 0.83503500 0.67007000 0.25000000 1
Hg Hg4 1 0.32993000 0.16496500 0.25000000 1
Hg Hg5 1 0.16496500 0.83503500 0.75000000 1
Hg Hg6 1 0.16496500 0.32993000 0.75000000 1
Hg Hg7 1 0.67007000 0.83503500 0.75000000 1
| # generated using pymatgen
data_GdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73428398
_cell_length_b 6.73428398
_cell_length_c 5.07666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdHg3
_chemical_formula_sum 'Gd2 Hg6'
_cell_volume 199.38465618
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Gd Gd1 1 0.66666667 0.33333333 0.75000000 1.0
Hg Hg2 1 0.83503500 0.16496500 0.25000000 1.0
Hg Hg3 1 0.83503500 0.67007000 0.25000000 1.0
Hg Hg4 1 0.32993000 0.16496500 0.25000000 1.0
Hg Hg5 1 0.16496500 0.83503500 0.75000000 1.0
Hg Hg6 1 0.16496500 0.32993000 0.75000000 1.0
Hg Hg7 1 0.67007000 0.83503500 0.75000000 1.0
| [
[
3.8074965000000014,
3.888040675312724,
-1.1536048755726854e-8
],
[
1.2691655000000006,
1.9440203376563632,
3.367141984231974
],
[
3.8074965000000005,
0.9620859450044469,
1.6663817322864818
],
[
3.8074965000000005,
0.9620859450044462,
5.067902242004383
... | [
[
5.076662,
0,
3.1085589343265e-16
],
[
2.2328446244485643e-15,
5.832061012969087,
-3.3671420073040736
],
[
0,
0,
6.73428398
]
] | [
64,
64,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.37367 | 0 | 0 | 194 | 194 | [
"Gd",
"Hg"
] |
mp-1582 | mp-1582 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82279300
_cell_length_b 4.65853100
_cell_length_c 7.04693422
_cell_angle_alpha 53.19428205
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 363.32846881
_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
As As0 1 0.84447000 0.62747800 0.87072400 1
As As1 1 0.34447000 0.37252200 0.62927600 1
As As2 1 0.15553000 0.37252200 0.12927600 1
As As3 1 0.65553000 0.62747800 0.37072400 1
As As4 1 0.60766100 0.77800000 0.75634200 1
As As5 1 0.10766100 0.22200000 0.74365800 1
As As6 1 0.39233900 0.22200000 0.24365800 1
As As7 1 0.89233900 0.77800000 0.25634200 1
O O8 1 0.64735700 0.16841900 0.46465800 1
O O9 1 0.14735700 0.83158100 0.03534200 1
O O10 1 0.35264300 0.83158100 0.53534200 1
O O11 1 0.85264300 0.16841900 0.96465800 1
O O12 1 0.88974200 0.49303400 0.15915500 1
O O13 1 0.38974200 0.50696600 0.34084500 1
O O14 1 0.11025800 0.50696600 0.84084500 1
O O15 1 0.61025800 0.49303400 0.65915500 1
O O16 1 0.78369400 0.63017300 0.43578400 1
O O17 1 0.28369400 0.36982700 0.06421600 1
O O18 1 0.21630600 0.36982700 0.56421600 1
O O19 1 0.71630600 0.63017300 0.93578400 1
| # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65853100
_cell_length_b 13.82279300
_cell_length_c 7.04693422
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.80571795
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 363.32846878
_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
As As0 1 0.62747800 0.15553000 0.12927600 1.0
As As1 1 0.37252200 0.65553000 0.37072400 1.0
As As2 1 0.37252200 0.84447000 0.87072400 1.0
As As3 1 0.62747800 0.34447000 0.62927600 1.0
As As4 1 0.77800000 0.39233900 0.24365800 1.0
As As5 1 0.22200000 0.89233900 0.25634200 1.0
As As6 1 0.22200000 0.60766100 0.75634200 1.0
As As7 1 0.77800000 0.10766100 0.74365800 1.0
O O8 1 0.16841900 0.35264300 0.53534200 1.0
O O9 1 0.83158100 0.85264300 0.96465800 1.0
O O10 1 0.83158100 0.64735700 0.46465800 1.0
O O11 1 0.16841900 0.14735700 0.03534200 1.0
O O12 1 0.49303400 0.11025800 0.84084500 1.0
O O13 1 0.50696600 0.61025800 0.65915500 1.0
O O14 1 0.50696600 0.88974200 0.15915500 1.0
O O15 1 0.49303400 0.38974200 0.34084500 1.0
O O16 1 0.63017300 0.21630600 0.56421600 1.0
O O17 1 0.36982700 0.71630600 0.93578400 1.0
O O18 1 0.36982700 0.78369400 0.43578400 1.0
O O19 1 0.63017300 0.28369400 0.06421600 1.0
| [
[
1.9406547382020494,
4.912868610345814,
11.672934004710001
],
[
-0.2664212398350884,
3.550551389009574,
4.761537504710001
],
[
2.281188260709258,
0.7294113892244447,
2.1498589952900002
],
[
4.488264238746395,
2.0917286105606845,
9.06125549529
],
[
... | [
[
4.658531,
0,
2.852527538939359e-16
],
[
-0.4366880010886914,
5.642279999570261,
3.4652322000297294e-16
],
[
0,
0,
13.822793
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.622631 | 4.0676 | 0.006453 | 14 | 14 | [
"As",
"O"
] |
mp-1222717 | mp-1222717 | LaTi2O6 | # generated using pymatgen
data_LaTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83963400
_cell_length_b 3.83963400
_cell_length_c 8.05397800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTi2O6
_chemical_formula_sum 'La1 Ti2 O6'
_cell_volume 118.73810031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.50000000 0.50000000 0.77275900 1
Ti Ti2 1 0.50000000 0.50000000 0.22724100 1
O O3 1 0.50000000 0.00000000 0.72383700 1
O O4 1 0.00000000 0.50000000 0.72383700 1
O O5 1 0.50000000 0.00000000 0.27616300 1
O O6 1 0.00000000 0.50000000 0.27616300 1
O O7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LaTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83963400
_cell_length_b 3.83963400
_cell_length_c 8.05397800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTi2O6
_chemical_formula_sum 'La1 Ti2 O6'
_cell_volume 118.73810031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.77275900 1.0
Ti Ti2 1 0.50000000 0.50000000 0.22724100 1.0
O O3 1 0.50000000 0.00000000 0.72383700 1.0
O O4 1 0.00000000 0.50000000 0.72383700 1.0
O O5 1 0.50000000 0.00000000 0.27616300 1.0
O O6 1 0.00000000 0.50000000 0.27616300 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
4.026989
],
[
1.9198169999999999,
1.919817,
6.223783985302001
],
[
1.9198169999999999,
1.919817,
1.8301940146980005
],
[
1.919817,
0,
5.829767273586
],
[
-1.1755488719993372e-16,
1.919817,
5.829767273586
],
[
1.919817,
0... | [
[
3.839634,
0,
2.3510977439986744e-16
],
[
-2.3510977439986744e-16,
3.839634,
2.3510977439986744e-16
],
[
0,
0,
8.053978
]
] | [
57,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.401141 | 0 | 0.078519 | 123 | 123 | [
"La",
"O",
"Ti"
] |
mp-1111235 | mp-1111235 | K2NaCeCl6 | # generated using pymatgen
data_K2NaCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73965000
_cell_length_b 7.73965000
_cell_length_c 7.73965000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCeCl6
_chemical_formula_sum 'K2 Na1 Ce1 Cl6'
_cell_volume 327.83020645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75031500 0.24968500 0.24968500 1
Cl Cl5 1 0.24968500 0.24968500 0.75031500 1
Cl Cl6 1 0.24968500 0.75031500 0.75031500 1
Cl Cl7 1 0.24968500 0.75031500 0.24968500 1
Cl Cl8 1 0.75031500 0.24968500 0.75031500 1
Cl Cl9 1 0.75031500 0.75031500 0.24968500 1
| # generated using pymatgen
data_K2NaCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94551800
_cell_length_b 10.94551800
_cell_length_c 10.94551800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCeCl6
_chemical_formula_sum 'K8 Na4 Ce4 Cl24'
_cell_volume 1311.32082509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
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
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24968500 0.00000000 1.0
Cl Cl17 1 0.74968500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75031500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74968500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25031500 1.0
Cl Cl21 1 0.75031500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74968500 0.50000000 1.0
Cl Cl23 1 0.74968500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25031500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24968500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75031500 1.0
Cl Cl27 1 0.75031500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24968500 0.50000000 1.0
Cl Cl29 1 0.24968500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75031500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24968500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75031500 1.0
Cl Cl33 1 0.25031500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74968500 0.00000000 1.0
Cl Cl35 1 0.24968500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25031500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74968500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25031500 1.0
Cl Cl39 1 0.25031500 0.50000000 0.00000000 1.0
| [
[
2.2342445054667444,
1.5798494406443198,
3.8698250000000014
],
[
6.702733516400231,
4.739548321932955,
11.609475
],
[
4.468489010933487,
3.159698881288637,
7.739649999999999
],
[
0,
0,
0
],
[
3.3499591841616714,
4.741538932228168,
5.802299... | [
[
6.702733516400231,
0,
3.869824999999999
],
[
2.2342445054667435,
6.319397762577274,
3.8698250000000005
],
[
0,
0,
7.73965
]
] | [
19,
19,
11,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.382244 | 0.3621 | 0.060456 | 225 | 225 | [
"Ce",
"Cl",
"K",
"Na"
] |
mp-1215392 | mp-1215392 | Zr5Sc5Ga6 | # generated using pymatgen
data_Zr5Sc5Ga6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06381211
_cell_length_b 8.06381211
_cell_length_c 5.85941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.69763164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sc5Ga6
_chemical_formula_sum 'Zr5 Sc5 Ga6'
_cell_volume 330.96398008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99981900 0.76201400 0.00000000 1
Zr Zr1 1 0.76201400 0.99981900 0.00000000 1
Zr Zr2 1 0.76166300 0.76166300 0.50000000 1
Zr Zr3 1 0.99904600 0.23463700 0.50000000 1
Zr Zr4 1 0.23463700 0.99904600 0.50000000 1
Sc Sc5 1 0.66740500 0.33324200 0.24984900 1
Sc Sc6 1 0.33324200 0.66740500 0.24984900 1
Sc Sc7 1 0.33324200 0.66740500 0.75015100 1
Sc Sc8 1 0.66740500 0.33324200 0.75015100 1
Sc Sc9 1 0.23900900 0.23900900 0.00000000 1
Ga Ga10 1 0.60520700 0.60520700 0.00000000 1
Ga Ga11 1 0.99835500 0.39711100 0.00000000 1
Ga Ga12 1 0.39711100 0.99835500 0.00000000 1
Ga Ga13 1 0.39926100 0.39926100 0.50000000 1
Ga Ga14 1 0.00064600 0.60194700 0.50000000 1
Ga Ga15 1 0.60194700 0.00064600 0.50000000 1
| # generated using pymatgen
data_Zr5Sc5Ga6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10063800
_cell_length_b 13.94560601
_cell_length_c 5.85941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sc5Ga6
_chemical_formula_sum 'Zr10 Sc10 Ga12'
_cell_volume 661.92796086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88091650 0.11890250 0.00000000 1.0
Zr Zr1 1 0.88091650 0.88109750 0.00000000 1.0
Zr Zr2 1 0.76166300 0.00000000 0.50000000 1.0
Zr Zr3 1 0.61684150 0.38220450 0.50000000 1.0
Zr Zr4 1 0.61684150 0.61779550 0.50000000 1.0
Zr Zr5 1 0.38091650 0.61890250 0.00000000 1.0
Zr Zr6 1 0.38091650 0.38109750 0.00000000 1.0
Zr Zr7 1 0.26166300 0.50000000 0.50000000 1.0
Zr Zr8 1 0.11684150 0.88220450 0.50000000 1.0
Zr Zr9 1 0.11684150 0.11779550 0.50000000 1.0
Sc Sc10 1 0.50032350 0.16708150 0.24984900 1.0
Sc Sc11 1 0.50032350 0.83291850 0.24984900 1.0
Sc Sc12 1 0.50032350 0.83291850 0.75015100 1.0
Sc Sc13 1 0.50032350 0.16708150 0.75015100 1.0
Sc Sc14 1 0.23900900 0.00000000 0.00000000 1.0
Sc Sc15 1 0.00032350 0.66708150 0.24984900 1.0
Sc Sc16 1 0.00032350 0.33291850 0.24984900 1.0
Sc Sc17 1 0.00032350 0.33291850 0.75015100 1.0
Sc Sc18 1 0.00032350 0.66708150 0.75015100 1.0
Sc Sc19 1 0.73900900 0.50000000 0.00000000 1.0
Ga Ga20 1 0.60520700 0.00000000 0.00000000 1.0
Ga Ga21 1 0.69773300 0.30062200 0.00000000 1.0
Ga Ga22 1 0.69773300 0.69937800 0.00000000 1.0
Ga Ga23 1 0.39926100 0.00000000 0.50000000 1.0
Ga Ga24 1 0.30129650 0.69934950 0.50000000 1.0
Ga Ga25 1 0.30129650 0.30065050 0.50000000 1.0
Ga Ga26 1 0.10520700 0.50000000 0.00000000 1.0
Ga Ga27 1 0.19773300 0.80062200 0.00000000 1.0
Ga Ga28 1 0.19773300 0.19937800 0.00000000 1.0
Ga Ga29 1 0.89926100 0.50000000 0.50000000 1.0
Ga Ga30 1 0.80129650 0.19934950 0.50000000 1.0
Ga Ga31 1 0.80129650 0.80065050 0.50000000 1.0
| [
[
5.859413,
5.3376386729938545,
5.018109623123777
],
[
5.859413,
7.003378626106664,
2.1504647433797657
],
[
2.9297064999999995,
5.335180042083897,
3.0990666298759235
],
[
2.9297065,
1.6435492331049812,
7.118745339878008
],
[
2.9297064999999995,
... | [
[
5.859413,
0,
3.587855687666195e-16
],
[
-4.2891089375569547e-16,
7.004646467117212,
-3.9949960720988247
],
[
0,
0,
8.06381211
]
] | [
40,
40,
40,
40,
40,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.511162 | 0 | 0.01866 | 38 | 38 | [
"Ga",
"Sc",
"Zr"
] |
mp-754843 | mp-754843 | Na2Ti2O5 | # generated using pymatgen
data_Na2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23413022
_cell_length_b 6.23413022
_cell_length_c 5.82317305
_cell_angle_alpha 81.42989049
_cell_angle_beta 81.42989049
_cell_angle_gamma 34.19550607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ti2O5
_chemical_formula_sum 'Na2 Ti2 O5'
_cell_volume 125.63725477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40006600 0.40006600 0.35452900 1
Na Na1 1 0.59993400 0.59993400 0.64547100 1
Ti Ti2 1 0.85480000 0.85480000 0.90051300 1
Ti Ti3 1 0.14520000 0.14520000 0.09948700 1
O O4 1 0.87544000 0.87544000 0.60067700 1
O O5 1 0.32091300 0.32091300 0.01295300 1
O O6 1 0.67908700 0.67908700 0.98704700 1
O O7 1 0.12456000 0.12456000 0.39932300 1
O O8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Na2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91722000
_cell_length_b 3.66570400
_cell_length_c 5.82317305
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.96957796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ti2O5
_chemical_formula_sum 'Na4 Ti4 O10'
_cell_volume 251.27450945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59993400 0.00000000 0.35452900 1.0
Na Na1 1 0.90006600 0.50000000 0.64547100 1.0
Na Na2 1 0.09993400 0.50000000 0.35452900 1.0
Na Na3 1 0.40006600 0.00000000 0.64547100 1.0
Ti Ti4 1 0.64520000 0.50000000 0.90051300 1.0
Ti Ti5 1 0.85480000 0.00000000 0.09948700 1.0
Ti Ti6 1 0.14520000 0.00000000 0.90051300 1.0
Ti Ti7 1 0.35480000 0.50000000 0.09948700 1.0
O O8 1 0.62456000 0.50000000 0.60067700 1.0
O O9 1 0.67908700 0.00000000 0.01295300 1.0
O O10 1 0.82091300 0.50000000 0.98704700 1.0
O O11 1 0.87544000 0.00000000 0.39932300 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.12456000 0.00000000 0.60067700 1.0
O O14 1 0.17908700 0.50000000 0.01295300 1.0
O O15 1 0.32091300 0.00000000 0.98704700 1.0
O O16 1 0.37544000 0.50000000 0.39932300 1.0
O O17 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.007354904734805,
2.039237688890786,
0.2917894987578479
],
[
1.2294191076212284,
3.7127253067761026,
3.996846984117637
],
[
0.2683695268256745,
5.179717453116977,
0.8724705247160859
],
[
2.9684044855303595,
0.5722455425499118,
3.416165958159398
],
[... | [
[
3.503696546151191,
0,
-1.0777273931830849
],
[
-0.26692253379515674,
5.751962995666888,
-0.8677663439414313
],
[
0,
0,
6.23413022
]
] | [
11,
11,
22,
22,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.018275 | 3.0619 | 0.018983 | 12 | 12 | [
"Na",
"O",
"Ti"
] |
mp-1210775 | mp-1210775 | LuOF | # generated using pymatgen
data_LuOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40003100
_cell_length_b 5.47031500
_cell_length_c 5.49159446
_cell_angle_alpha 80.10170405
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuOF
_chemical_formula_sum 'Lu4 O4 F4'
_cell_volume 159.80623932
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.47381900 0.69289700 0.71297800 1
Lu Lu1 1 0.52618100 0.30710300 0.28702200 1
Lu Lu2 1 0.97381900 0.30710300 0.78702200 1
Lu Lu3 1 0.02618100 0.69289700 0.21297800 1
O O4 1 0.24653600 0.45952700 0.51018400 1
O O5 1 0.75346400 0.54047300 0.48981600 1
O O6 1 0.74653600 0.54047300 0.98981600 1
O O7 1 0.25346400 0.45952700 0.01018400 1
F F8 1 0.17435600 0.94245300 0.84364100 1
F F9 1 0.82564400 0.05754700 0.15635900 1
F F10 1 0.67435600 0.05754700 0.65635900 1
F F11 1 0.32564400 0.94245300 0.34364100 1
| # generated using pymatgen
data_LuOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47031500
_cell_length_b 5.40003100
_cell_length_c 5.49159446
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.89829595
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuOF
_chemical_formula_sum 'Lu4 O4 F4'
_cell_volume 159.80623921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.30710300 0.52618100 0.71297800 1.0
Lu Lu1 1 0.69289700 0.47381900 0.28702200 1.0
Lu Lu2 1 0.69289700 0.02618100 0.78702200 1.0
Lu Lu3 1 0.30710300 0.97381900 0.21297800 1.0
O O4 1 0.54047300 0.75346400 0.51018400 1.0
O O5 1 0.45952700 0.24653600 0.48981600 1.0
O O6 1 0.45952700 0.25346400 0.98981600 1.0
O O7 1 0.54047300 0.74653600 0.01018400 1.0
F F8 1 0.05754700 0.82564400 0.84364100 1.0
F F9 1 0.94245300 0.17435600 0.15635900 1.0
F F10 1 0.94245300 0.32564400 0.65635900 1.0
F F11 1 0.05754700 0.67435600 0.34364100 1.0
| [
[
2.841393711611,
1.65494314723495,
3.626602937542359
],
[
2.558637288389,
3.7339431457512786,
0.9246454582397043
],
[
0.14137821161099984,
3.7339431457512786,
3.6704426882397043
],
[
5.258652788389,
1.65494314723495,
0.8808057075423591
],
[
4.0687... | [
[
5.400031,
0,
3.3065653397232404e-16
],
[
-3.299741174837315e-16,
5.388886292986228,
-0.9403460642179368
],
[
0,
0,
5.49159446
]
] | [
71,
71,
71,
71,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.343962 | 5.0254 | 0 | 14 | 14 | [
"F",
"Lu",
"O"
] |
mp-1050 | mp-1050 | Ni3S4 | # generated using pymatgen
data_Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65781481
_cell_length_b 6.65781481
_cell_length_c 6.65781481
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3S4
_chemical_formula_sum 'Ni6 S8'
_cell_volume 208.67966692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.12500000 0.12500000 0.62500000 1
Ni Ni2 1 0.12500000 0.12500000 0.12500000 1
Ni Ni3 1 0.12500000 0.62500000 0.12500000 1
Ni Ni4 1 0.75000000 0.75000000 0.75000000 1
Ni Ni5 1 0.62500000 0.12500000 0.12500000 1
S S6 1 0.88326600 0.88326600 0.88326600 1
S S7 1 0.88326600 0.88326600 0.35020100 1
S S8 1 0.36673400 0.36673400 0.36673400 1
S S9 1 0.36673400 0.36673400 0.89979900 1
S S10 1 0.88326600 0.35020100 0.88326600 1
S S11 1 0.36673400 0.89979900 0.36673400 1
S S12 1 0.89979900 0.36673400 0.36673400 1
S S13 1 0.35020100 0.88326600 0.88326600 1
| # generated using pymatgen
data_Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41557200
_cell_length_b 9.41557200
_cell_length_c 9.41557200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3S4
_chemical_formula_sum 'Ni24 S32'
_cell_volume 834.71866769
_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
Ni Ni0 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni1 1 0.12500000 0.37500000 0.87500000 1.0
Ni Ni2 1 0.12500000 0.12500000 0.62500000 1.0
Ni Ni3 1 0.37500000 0.37500000 0.62500000 1.0
Ni Ni4 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni5 1 0.37500000 0.12500000 0.87500000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni7 1 0.12500000 0.87500000 0.37500000 1.0
Ni Ni8 1 0.12500000 0.62500000 0.12500000 1.0
Ni Ni9 1 0.37500000 0.87500000 0.12500000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.37500000 0.62500000 0.37500000 1.0
Ni Ni12 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni13 1 0.62500000 0.37500000 0.37500000 1.0
Ni Ni14 1 0.62500000 0.12500000 0.12500000 1.0
Ni Ni15 1 0.87500000 0.37500000 0.12500000 1.0
Ni Ni16 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni17 1 0.87500000 0.12500000 0.37500000 1.0
Ni Ni18 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni19 1 0.62500000 0.87500000 0.87500000 1.0
Ni Ni20 1 0.62500000 0.62500000 0.62500000 1.0
Ni Ni21 1 0.87500000 0.87500000 0.62500000 1.0
Ni Ni22 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni23 1 0.87500000 0.62500000 0.87500000 1.0
S S24 1 0.38326600 0.38326600 0.38326600 1.0
S S25 1 0.38326600 0.11673400 0.11673400 1.0
S S26 1 0.36673400 0.36673400 0.86673400 1.0
S S27 1 0.36673400 0.63326600 0.13326600 1.0
S S28 1 0.11673400 0.11673400 0.38326600 1.0
S S29 1 0.13326600 0.13326600 0.86673400 1.0
S S30 1 0.13326600 0.86673400 0.13326600 1.0
S S31 1 0.11673400 0.38326600 0.11673400 1.0
S S32 1 0.38326600 0.88326600 0.88326600 1.0
S S33 1 0.38326600 0.61673400 0.61673400 1.0
S S34 1 0.36673400 0.86673400 0.36673400 1.0
S S35 1 0.36673400 0.13326600 0.63326600 1.0
S S36 1 0.11673400 0.61673400 0.88326600 1.0
S S37 1 0.13326600 0.63326600 0.36673400 1.0
S S38 1 0.13326600 0.36673400 0.63326600 1.0
S S39 1 0.11673400 0.88326600 0.61673400 1.0
S S40 1 0.88326600 0.38326600 0.88326600 1.0
S S41 1 0.88326600 0.11673400 0.61673400 1.0
S S42 1 0.86673400 0.36673400 0.36673400 1.0
S S43 1 0.86673400 0.63326600 0.63326600 1.0
S S44 1 0.61673400 0.11673400 0.88326600 1.0
S S45 1 0.63326600 0.13326600 0.36673400 1.0
S S46 1 0.63326600 0.86673400 0.63326600 1.0
S S47 1 0.61673400 0.38326600 0.61673400 1.0
S S48 1 0.88326600 0.88326600 0.38326600 1.0
S S49 1 0.88326600 0.61673400 0.11673400 1.0
S S50 1 0.86673400 0.86673400 0.86673400 1.0
S S51 1 0.86673400 0.13326600 0.13326600 1.0
S S52 1 0.61673400 0.61673400 0.38326600 1.0
S S53 1 0.63326600 0.63326600 0.86673400 1.0
S S54 1 0.63326600 0.36673400 0.13326600 1.0
S S55 1 0.61673400 0.88326600 0.11673400 1.0
| [
[
3.843891172768177,
2.7180415144074894,
6.65781481
],
[
5.765836759152265,
2.038531135805616,
9.986722214999999
],
[
3.8438911727681764,
4.756572650213104,
9.986722214999999
],
[
6.726809552344309,
4.756572650213105,
11.6511759175
],
[
1.921945586... | [
[
5.765836759152265,
0,
3.3289074050000007
],
[
1.9219455863840882,
5.436083028814976,
3.3289074050000003
],
[
0,
0,
6.657814809999999
]
] | [
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.659063 | 0 | 0 | 227 | 227 | [
"Ni",
"S"
] |
mp-1225841 | mp-1225841 | CsUSbO6 | # generated using pymatgen
data_CsUSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70788916
_cell_length_b 7.70788916
_cell_length_c 7.70788916
_cell_angle_alpha 122.48935263
_cell_angle_beta 117.82615708
_cell_angle_gamma 89.77463809
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUSbO6
_chemical_formula_sum 'Cs2 U2 Sb2 O12'
_cell_volume 322.36379325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37174500 0.62174500 0.75000000 1
Cs Cs1 1 0.62825500 0.37825500 0.25000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.50000000 0.00000000 0.50000000 1
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1
Sb Sb5 1 0.00000000 0.50000000 0.00000000 1
O O6 1 0.31763000 0.06763000 0.25000000 1
O O7 1 0.93215900 0.68215900 0.25000000 1
O O8 1 0.30487700 0.68042400 0.23662000 1
O O9 1 0.94380400 0.06825600 0.26338000 1
O O10 1 0.30487700 0.06825600 0.62445300 1
O O11 1 0.94380400 0.68042400 0.87554700 1
O O12 1 0.68237000 0.93237000 0.75000000 1
O O13 1 0.06784100 0.31784100 0.75000000 1
O O14 1 0.69512300 0.31957600 0.76338000 1
O O15 1 0.05619600 0.93174400 0.73662000 1
O O16 1 0.69512300 0.93174400 0.37554700 1
O O17 1 0.05619600 0.31957600 0.12445300 1
| # generated using pymatgen
data_CsUSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41607200
_cell_length_b 7.95975000
_cell_length_c 10.92201800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUSbO6
_chemical_formula_sum 'Cs4 U4 Sb4 O24'
_cell_volume 644.72758669
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.25000000 0.37825500 1.0
Cs Cs1 1 0.00000000 0.75000000 0.62174500 1.0
Cs Cs2 1 0.50000000 0.75000000 0.87825500 1.0
Cs Cs3 1 0.50000000 0.25000000 0.12174500 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.50000000 0.00000000 0.50000000 1.0
U U6 1 0.50000000 0.50000000 0.50000000 1.0
U U7 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb8 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb9 1 0.75000000 0.75000000 0.25000000 1.0
Sb Sb10 1 0.75000000 0.25000000 0.75000000 1.0
Sb Sb11 1 0.25000000 0.25000000 0.75000000 1.0
O O12 1 0.50000000 0.25000000 0.43237000 1.0
O O13 1 0.00000000 0.75000000 0.31784100 1.0
O O14 1 0.30608350 0.06946350 0.62565950 1.0
O O15 1 0.19391650 0.93053650 0.12565950 1.0
O O16 1 0.69391650 0.06946350 0.62565950 1.0
O O17 1 0.80608350 0.93053650 0.12565950 1.0
O O18 1 0.50000000 0.75000000 0.56763000 1.0
O O19 1 0.00000000 0.25000000 0.68215900 1.0
O O20 1 0.69391650 0.93053650 0.37434050 1.0
O O21 1 0.80608350 0.06946350 0.87434050 1.0
O O22 1 0.30608350 0.93053650 0.37434050 1.0
O O23 1 0.19391650 0.06946350 0.87434050 1.0
O O24 1 0.00000000 0.75000000 0.93237000 1.0
O O25 1 0.50000000 0.25000000 0.81784100 1.0
O O26 1 0.80608350 0.56946350 0.12565950 1.0
O O27 1 0.69391650 0.43053650 0.62565950 1.0
O O28 1 0.19391650 0.56946350 0.12565950 1.0
O O29 1 0.30608350 0.43053650 0.62565950 1.0
O O30 1 0.00000000 0.25000000 0.06763000 1.0
O O31 1 0.50000000 0.75000000 0.18215900 1.0
O O32 1 0.19391650 0.43053650 0.87434050 1.0
O O33 1 0.30608350 0.56946350 0.37434050 1.0
O O34 1 0.80608350 0.43053650 0.87434050 1.0
O O35 1 0.69391650 0.56946350 0.37434050 1.0
| [
[
4.3315487622674915,
0.8250286771898013,
7.5221468545426085
],
[
4.425264841850436,
5.607692676284146,
7.351362630467334
],
[
0,
0,
0
],
[
7.629175443238468,
3.216360676736973,
9.220580469052113
],
[
4.378406802058964,
3.2163606767369735,
... | [
[
6.501537282359008,
0,
3.567651453094282
],
[
2.25527632175892,
6.432721353473947,
3.5979688720053384
],
[
0,
0,
7.707889159910321
]
] | [
55,
55,
92,
92,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782528 | 1.6823 | 0 | 74 | 74 | [
"Cs",
"O",
"Sb",
"U"
] |
mp-1186805 | mp-1186805 | PuZnAu2 | # generated using pymatgen
data_PuZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92540037
_cell_length_b 4.92540037
_cell_length_c 4.92540037
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuZnAu2
_chemical_formula_sum 'Pu1 Zn1 Au2'
_cell_volume 84.49083800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_PuZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96556800
_cell_length_b 6.96556800
_cell_length_c 6.96556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuZnAu2
_chemical_formula_sum 'Pu4 Zn4 Au8'
_cell_volume 337.96335248
_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 0.00000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.50000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.8436812294861826,
2.0107862809025785,
4.92540037
],
[
0,
0,
0
],
[
4.265521844229274,
3.0161794213538675,
7.388100555000001
],
[
1.421840614743091,
1.0053931404512888,
2.462700184999999
]
] | [
[
4.265521844229274,
0,
2.4627001850000005
],
[
1.4218406147430913,
4.021572561805157,
2.4627001850000005
],
[
0,
0,
4.92540037
]
] | [
94,
30,
79,
79
] | [
1,
1,
1
] | -0.339225 | 0 | 0 | 225 | 225 | [
"Au",
"Pu",
"Zn"
] |
mp-5193 | mp-5193 | SrZrS3 | # generated using pymatgen
data_SrZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79215600
_cell_length_b 7.18420300
_cell_length_c 9.84614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrS3
_chemical_formula_sum 'Sr4 Zr4 S12'
_cell_volume 480.45458514
_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 0.47501100 0.08013000 0.25000000 1
Sr Sr1 1 0.97501100 0.41987000 0.75000000 1
Sr Sr2 1 0.02498900 0.58013000 0.25000000 1
Sr Sr3 1 0.52498900 0.91987000 0.75000000 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.50000000 0.50000000 0.00000000 1
Zr Zr6 1 0.50000000 0.50000000 0.50000000 1
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1
S S8 1 0.40172300 0.51988500 0.75000000 1
S S9 1 0.90172300 0.98011500 0.25000000 1
S S10 1 0.09827700 0.01988500 0.75000000 1
S S11 1 0.59827700 0.48011500 0.25000000 1
S S12 1 0.19229300 0.30321900 0.05052300 1
S S13 1 0.69229300 0.19678100 0.94947700 1
S S14 1 0.30770700 0.80321900 0.44947700 1
S S15 1 0.80770700 0.69678100 0.55052300 1
S S16 1 0.19229300 0.30321900 0.44947700 1
S S17 1 0.69229300 0.19678100 0.55052300 1
S S18 1 0.30770700 0.80321900 0.05052300 1
S S19 1 0.80770700 0.69678100 0.94947700 1
| # generated using pymatgen
data_SrZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79215600
_cell_length_b 7.18420300
_cell_length_c 9.84614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrS3
_chemical_formula_sum 'Sr4 Zr4 S12'
_cell_volume 480.45458514
_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 0.47501100 0.08013000 0.25000000 1.0
Sr Sr1 1 0.97501100 0.41987000 0.75000000 1.0
Sr Sr2 1 0.02498900 0.58013000 0.25000000 1.0
Sr Sr3 1 0.52498900 0.91987000 0.75000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr6 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.40172300 0.51988500 0.75000000 1.0
S S9 1 0.90172300 0.98011500 0.25000000 1.0
S S10 1 0.09827700 0.01988500 0.75000000 1.0
S S11 1 0.59827700 0.48011500 0.25000000 1.0
S S12 1 0.19229300 0.30321900 0.05052300 1.0
S S13 1 0.69229300 0.19678100 0.94947700 1.0
S S14 1 0.30770700 0.80321900 0.44947700 1.0
S S15 1 0.80770700 0.69678100 0.55052300 1.0
S S16 1 0.19229300 0.30321900 0.44947700 1.0
S S17 1 0.69229300 0.19678100 0.55052300 1.0
S S18 1 0.30770700 0.80321900 0.05052300 1.0
S S19 1 0.80770700 0.69678100 0.94947700 1.0
| [
[
3.226348813716,
0.57567018639,
2.4615355000000005
],
[
6.622426813716,
3.01643131361,
7.384606500000001
],
[
0.16972918628399977,
4.16777168639,
2.4615355000000005
],
[
3.565807186284,
6.60853281361,
7.384606500000001
],
[
0,
0,
0
],
... | [
[
6.792156,
0,
4.158996052354745e-16
],
[
-4.3990556041874063e-16,
7.184203,
4.3990556041874063e-16
],
[
0,
0,
9.846142
]
] | [
38,
38,
38,
38,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.078948 | 1.7233 | 0 | 62 | 62 | [
"Sr",
"Zr",
"S"
] |
mp-1519540 | mp-1519540 | SrMnBiSbO6 | # generated using pymatgen
data_SrMnBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64966611
_cell_length_b 5.94987488
_cell_length_c 8.20632571
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.91750869
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnBiSbO6
_chemical_formula_sum 'Sr2 Mn2 Bi2 Sb2 O12'
_cell_volume 275.85376478
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01321620 0.79109814 0.74503933 1
Sr Sr1 1 0.51321620 0.20890186 0.24503933 1
Mn Mn2 1 0.00508792 0.24027391 0.99331910 1
Mn Mn3 1 0.50508792 0.75972609 0.49331910 1
Bi Bi4 1 0.49791353 0.31220236 0.72048271 1
Bi Bi5 1 0.99791353 0.68779764 0.22048271 1
Sb Sb6 1 0.49944120 0.75772988 0.00045697 1
Sb Sb7 1 0.99944120 0.24227012 0.50045697 1
O O8 1 0.79490518 0.94306719 0.04562817 1
O O9 1 0.69618093 0.42886669 0.48366986 1
O O10 1 0.19618093 0.57113331 0.98366986 1
O O11 1 0.29490518 0.05693281 0.54562817 1
O O12 1 0.70484731 0.48957378 0.05835122 1
O O13 1 0.81821955 0.96063998 0.45069156 1
O O14 1 0.31821955 0.03936002 0.95069156 1
O O15 1 0.20484731 0.51042622 0.55835122 1
O O16 1 0.56923711 0.70515580 0.76273492 1
O O17 1 0.90095106 0.21163194 0.73962616 1
O O18 1 0.40095106 0.78836806 0.23962616 1
O O19 1 0.06923711 0.29484420 0.26273492 1
| # generated using pymatgen
data_SrMnBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64966611
_cell_length_b 5.94987488
_cell_length_c 9.96975479
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.60152362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnBiSbO6
_chemical_formula_sum 'Sr2 Mn2 Bi2 Sb2 O12'
_cell_volume 275.85376465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73182313 0.79109814 0.74503933 1.0
Sr Sr1 1 0.73182313 0.20890186 0.24503933 1.0
Mn Mn2 1 0.98823118 0.24027391 0.99331910 1.0
Mn Mn3 1 0.98823118 0.75972609 0.49331910 1.0
Bi Bi4 1 0.22256918 0.31220236 0.72048271 1.0
Bi Bi5 1 0.22256918 0.68779764 0.22048271 1.0
Sb Sb6 1 0.50101577 0.75772988 0.00045697 1.0
Sb Sb7 1 0.50101577 0.24227012 0.50045697 1.0
O O8 1 0.25072299 0.94306719 0.04562817 1.0
O O9 1 0.78748893 0.42886669 0.48366986 1.0
O O10 1 0.78748893 0.57113331 0.98366986 1.0
O O11 1 0.25072299 0.05693281 0.54562817 1.0
O O12 1 0.35350391 0.48957378 0.05835122 1.0
O O13 1 0.63247201 0.96063998 0.45069156 1.0
O O14 1 0.63247201 0.03936002 0.95069156 1.0
O O15 1 0.35350391 0.51042622 0.55835122 1.0
O O16 1 0.19349781 0.70515580 0.76273492 1.0
O O17 1 0.83867510 0.21163194 0.73962616 1.0
O O18 1 0.83867510 0.78836806 0.23962616 1.0
O O19 1 0.19349781 0.29484420 0.26273492 1.0
| [
[
0.07466703985554715,
4.706934950800724,
6.114142910309046
],
[
2.899497167106476,
1.2429399291992769,
2.0150470930684405
],
[
0.028745019402085,
1.429599701428381,
8.151541454089575
],
[
2.853575146653013,
4.5202751785716195,
4.05244563684897
],
[
... | [
[
5.649660254501857,
0,
0.00813407551878975
],
[
-3.643247613559621e-16,
5.94987488,
3.643247613559621e-16
],
[
0,
0,
8.20632571
]
] | [
38,
38,
25,
25,
83,
83,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.206254 | 2.3376 | 0.013845 | 7 | 7 | [
"Bi",
"Mn",
"O",
"Sb",
"Sr"
] |
mp-1187042 | mp-1187042 | SmYRh2 | # generated using pymatgen
data_SmYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91427334
_cell_length_b 4.91427334
_cell_length_c 4.91427334
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYRh2
_chemical_formula_sum 'Sm1 Y1 Rh2'
_cell_volume 83.91950778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_SmYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94983201
_cell_length_b 6.94983201
_cell_length_c 6.94983201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYRh2
_chemical_formula_sum 'Sm4 Y4 Rh8'
_cell_volume 335.67803209
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.837257035720401,
2.0062436899271376,
4.9142733399999985
],
[
0,
0,
0
],
[
4.255885553580602,
3.009365534890707,
7.37141001
],
[
1.4186285178602005,
1.003121844963569,
2.457136669999999
]
] | [
[
4.255885553580603,
0,
2.4571366699999997
],
[
1.4186285178601996,
4.012487379854276,
2.45713667
],
[
0,
0,
4.914273339999999
]
] | [
62,
39,
45,
45
] | [
1,
1,
1
] | -0.777896 | 0 | 0.012254 | 225 | 225 | [
"Rh",
"Sm",
"Y"
] |
mp-999190 | mp-999190 | SmCoC2 | # generated using pymatgen
data_SmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77623608
_cell_length_b 3.77623608
_cell_length_c 3.70834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.37443712
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoC2
_chemical_formula_sum 'Sm1 Co1 C2'
_cell_volume 50.73592366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.99825100 0.00174900 0.00000000 1
Co Co1 1 0.61166200 0.38833800 0.50000000 1
C C2 1 0.45494300 0.84985600 0.50000000 1
C C3 1 0.15014400 0.54505700 0.50000000 1
| # generated using pymatgen
data_SmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52545800
_cell_length_b 6.04649201
_cell_length_c 3.70834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoC2
_chemical_formula_sum 'Sm2 Co2 C4'
_cell_volume 101.47184753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.49825100 0.00000000 1.0
Sm Sm1 1 0.00000000 0.99825100 0.00000000 1.0
Co Co2 1 0.50000000 0.11166200 0.50000000 1.0
Co Co3 1 0.00000000 0.61166200 0.50000000 1.0
C C4 1 0.65239950 0.80254350 0.50000000 1.0
C C5 1 0.34760050 0.80254350 0.50000000 1.0
C C6 1 0.15239950 0.30254350 0.50000000 1.0
C C7 1 0.84760050 0.30254350 0.50000000 1.0
| [
[
3.70834,
0.006336751823967433,
3.7677695072878232
],
[
1.85417,
1.4069762892028963,
1.8963664894333028
],
[
1.8541699999999999,
3.0790889411719076,
0.813239570450851
],
[
1.8541699999999999,
1.9747804110441491,
-0.013273037472061551
]
] | [
[
3.70834,
0,
2.270703355575048e-16
],
[
-2.2184913774193455e-16,
3.6230713687635414,
-1.0645716456583103
],
[
0,
0,
3.77623608
]
] | [
62,
27,
6,
6
] | [
1,
1,
1
] | -0.289367 | 0 | 0.01542 | 38 | 38 | [
"Sm",
"Co",
"C"
] |
mp-753719 | mp-753719 | SrLiNb2O6F | # generated using pymatgen
data_SrLiNb2O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79997430
_cell_length_b 10.79997430
_cell_length_c 10.79997430
_cell_angle_alpha 159.33226470
_cell_angle_beta 159.33226470
_cell_angle_gamma 29.39158899
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiNb2O6F
_chemical_formula_sum 'Sr1 Li1 Nb2 O6 F1'
_cell_volume 156.83734252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Nb Nb2 1 0.61782700 0.61782700 0.00000000 1
Nb Nb3 1 0.38217300 0.38217300 0.00000000 1
O O4 1 0.70413800 0.70413800 0.00000000 1
O O5 1 0.59294500 0.09294500 0.50000000 1
O O6 1 0.90705500 0.40705500 0.50000000 1
O O7 1 0.29586200 0.29586200 0.00000000 1
O O8 1 0.09182400 0.59182400 0.50000000 1
O O9 1 0.40817600 0.90817600 0.50000000 1
F F10 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_SrLiNb2O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87468000
_cell_length_b 3.87468000
_cell_length_c 20.89333600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiNb2O6F
_chemical_formula_sum 'Sr2 Li2 Nb4 O12 F2'
_cell_volume 313.67468530
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.25000000 1.0
Nb Nb4 1 0.50000000 0.50000000 0.88217300 1.0
Nb Nb5 1 0.00000000 0.00000000 0.61782700 1.0
Nb Nb6 1 0.00000000 0.00000000 0.38217300 1.0
Nb Nb7 1 0.50000000 0.50000000 0.11782700 1.0
O O8 1 0.50000000 0.50000000 0.79586200 1.0
O O9 1 0.50000000 0.00000000 0.90705500 1.0
O O10 1 0.50000000 0.00000000 0.59294500 1.0
O O11 1 0.00000000 0.00000000 0.70413800 1.0
O O12 1 0.00000000 0.50000000 0.90817600 1.0
O O13 1 0.00000000 0.50000000 0.59182400 1.0
O O14 1 0.00000000 0.00000000 0.29586200 1.0
O O15 1 0.00000000 0.50000000 0.40705500 1.0
O O16 1 0.00000000 0.50000000 0.09294500 1.0
O O17 1 0.50000000 0.50000000 0.20413800 1.0
O O18 1 0.50000000 0.00000000 0.40817600 1.0
O O19 1 0.50000000 0.00000000 0.09182400 1.0
F F20 1 0.50000000 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.827187796940837,
0.952430501917941,
4.7049324823339935
],
[
2.2767494535320667,
2.353749118833823,
1.6862100630496766
],
[
1.4083427381851399,
1.455972888837941,
7.723654901096561
],
[
2.59481344569137,
2.682570035037981,
3... | [
[
3.8118294980230725,
0,
-0.6950546674051323
],
[
-0.12673730630586616,
3.809722007671765,
-0.6950546684486331
],
[
0,
0,
10.799974300000002
]
] | [
38,
3,
41,
41,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -3.192438 | 1.799 | 0.032498 | 119 | 119 | [
"F",
"Li",
"Nb",
"O",
"Sr"
] |
mp-1210641 | mp-1210641 | Mg3B2Rh5 | # generated using pymatgen
data_Mg3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53047400
_cell_length_b 9.53047400
_cell_length_c 2.95584700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3B2Rh5
_chemical_formula_sum 'Mg6 B4 Rh10'
_cell_volume 268.47938989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67719200 0.17719200 0.00000000 1
Mg Mg1 1 0.32280800 0.82280800 0.00000000 1
Mg Mg2 1 0.17719200 0.32280800 0.00000000 1
Mg Mg3 1 0.82280800 0.67719200 0.00000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
B B6 1 0.12575400 0.62575400 0.00000000 1
B B7 1 0.87424600 0.37424600 0.00000000 1
B B8 1 0.62575400 0.87424600 0.00000000 1
B B9 1 0.37424600 0.12575400 0.00000000 1
Rh Rh10 1 0.50000000 0.00000000 0.50000000 1
Rh Rh11 1 0.00000000 0.50000000 0.50000000 1
Rh Rh12 1 0.22072900 0.07065300 0.50000000 1
Rh Rh13 1 0.77927100 0.92934700 0.50000000 1
Rh Rh14 1 0.07065300 0.77927100 0.50000000 1
Rh Rh15 1 0.72072900 0.42934700 0.50000000 1
Rh Rh16 1 0.92934700 0.22072900 0.50000000 1
Rh Rh17 1 0.27927100 0.57065300 0.50000000 1
Rh Rh18 1 0.57065300 0.72072900 0.50000000 1
Rh Rh19 1 0.42934700 0.27927100 0.50000000 1
| # generated using pymatgen
data_Mg3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53047400
_cell_length_b 9.53047400
_cell_length_c 2.95584700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3B2Rh5
_chemical_formula_sum 'Mg6 B4 Rh10'
_cell_volume 268.47938989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17719200 0.67719200 0.00000000 1.0
Mg Mg1 1 0.82280800 0.32280800 0.00000000 1.0
Mg Mg2 1 0.32280800 0.17719200 0.00000000 1.0
Mg Mg3 1 0.67719200 0.82280800 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
B B6 1 0.62575400 0.12575400 0.00000000 1.0
B B7 1 0.37424600 0.87424600 0.00000000 1.0
B B8 1 0.87424600 0.62575400 0.00000000 1.0
B B9 1 0.12575400 0.37424600 0.00000000 1.0
Rh Rh10 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh11 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh12 1 0.07065300 0.22072900 0.50000000 1.0
Rh Rh13 1 0.92934700 0.77927100 0.50000000 1.0
Rh Rh14 1 0.77927100 0.07065300 0.50000000 1.0
Rh Rh15 1 0.42934700 0.72072900 0.50000000 1.0
Rh Rh16 1 0.22072900 0.92934700 0.50000000 1.0
Rh Rh17 1 0.57065300 0.27927100 0.50000000 1.0
Rh Rh18 1 0.72072900 0.57065300 0.50000000 1.0
Rh Rh19 1 0.27927100 0.42934700 0.50000000 1.0
| [
[
2.9558469999999994,
6.453960749008,
1.6887237490080005
],
[
2.955847,
3.076513250992,
7.841750250992
],
[
2.955847,
1.6887237490079998,
3.076513250992
],
[
2.9558469999999994,
7.841750250992,
6.453960749008001
],
[
0,
0,
0
],
[
2.... | [
[
2.955847,
0,
1.809934283659653e-16
],
[
-5.835732239228536e-16,
9.530474,
5.835732239228536e-16
],
[
0,
0,
9.530474
]
] | [
12,
12,
12,
12,
12,
12,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.563111 | 0 | 0 | 127 | 127 | [
"B",
"Mg",
"Rh"
] |
mp-1215302 | mp-1215302 | ZrAlPd | # generated using pymatgen
data_ZrAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33130092
_cell_length_b 5.33130092
_cell_length_c 8.46612300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.16785698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlPd
_chemical_formula_sum 'Zr4 Al4 Pd4'
_cell_volume 210.11764325
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66726000 0.33274000 0.30176000 1
Zr Zr1 1 0.33542400 0.66457600 0.18116500 1
Zr Zr2 1 0.33542400 0.66457600 0.81883500 1
Zr Zr3 1 0.66726000 0.33274000 0.69824000 1
Al Al4 1 0.00349900 0.99650100 0.24522100 1
Al Al5 1 0.00349900 0.99650100 0.75477900 1
Al Al6 1 0.65134700 0.82886400 0.50000000 1
Al Al7 1 0.17113600 0.34865300 0.50000000 1
Pd Pd8 1 0.16579100 0.83420900 0.50000000 1
Pd Pd9 1 0.33750400 0.16939200 0.00000000 1
Pd Pd10 1 0.83060800 0.66249600 0.00000000 1
Pd Pd11 1 0.83166400 0.16833600 0.00000000 1
| # generated using pymatgen
data_ZrAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39821600
_cell_length_b 9.19512599
_cell_length_c 8.46612300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlPd
_chemical_formula_sum 'Zr8 Al8 Pd8'
_cell_volume 420.23528598
_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
Zr Zr0 1 0.50000000 0.16726000 0.69824000 1.0
Zr Zr1 1 0.50000000 0.83542400 0.81883500 1.0
Zr Zr2 1 0.50000000 0.83542400 0.18116500 1.0
Zr Zr3 1 0.50000000 0.16726000 0.30176000 1.0
Zr Zr4 1 0.00000000 0.66726000 0.69824000 1.0
Zr Zr5 1 0.00000000 0.33542400 0.81883500 1.0
Zr Zr6 1 0.00000000 0.33542400 0.18116500 1.0
Zr Zr7 1 0.00000000 0.66726000 0.30176000 1.0
Al Al8 1 0.50000000 0.50349900 0.75477900 1.0
Al Al9 1 0.50000000 0.50349900 0.24522100 1.0
Al Al10 1 0.74010550 0.91124150 0.50000000 1.0
Al Al11 1 0.25989450 0.91124150 0.50000000 1.0
Al Al12 1 0.00000000 0.00349900 0.75477900 1.0
Al Al13 1 0.00000000 0.00349900 0.24522100 1.0
Al Al14 1 0.24010550 0.41124150 0.50000000 1.0
Al Al15 1 0.75989450 0.41124150 0.50000000 1.0
Pd Pd16 1 0.50000000 0.66579100 0.50000000 1.0
Pd Pd17 1 0.25344800 0.08405600 0.00000000 1.0
Pd Pd18 1 0.74655200 0.08405600 0.00000000 1.0
Pd Pd19 1 0.50000000 0.33166400 0.00000000 1.0
Pd Pd20 1 0.00000000 0.16579100 0.50000000 1.0
Pd Pd21 1 0.75344800 0.58405600 0.00000000 1.0
Pd Pd22 1 0.24655200 0.58405600 0.00000000 1.0
Pd Pd23 1 0.00000000 0.83166400 0.00000000 1.0
| [
[
0.04018510378132072,
3.1062745694490386,
5.91138572352
],
[
2.671517280130482,
1.5614888367096402,
6.932357826705
],
[
2.671517280130482,
1.5614888367096402,
1.5337651732950004
],
[
0.04018510378132072,
3.1062745694490386,
2.5547372764800005
],
[
... | [
[
5.33130092,
0,
3.26448030348467e-16
],
[
-2.598315445762491,
4.655268665061654,
3.26448030348467e-16
],
[
0,
0,
8.466123
]
] | [
40,
40,
40,
40,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.69314 | 0 | 0.011675 | 38 | 38 | [
"Al",
"Pd",
"Zr"
] |
mp-1185484 | mp-1185484 | LiPmIn2 | # generated using pymatgen
data_LiPmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21774518
_cell_length_b 5.21774518
_cell_length_c 5.21774518
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPmIn2
_chemical_formula_sum 'Li1 Pm1 In2'
_cell_volume 100.44622026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LiPmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37900600
_cell_length_b 7.37900600
_cell_length_c 7.37900600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPmIn2
_chemical_formula_sum 'Li4 Pm4 In8'
_cell_volume 401.78488080
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.75000000 0.75000000 0.75000000 1.0
In In11 1 0.75000000 0.75000000 0.25000000 1.0
In In12 1 0.25000000 0.25000000 0.75000000 1.0
In In13 1 0.25000000 0.25000000 0.25000000 1.0
In In14 1 0.25000000 0.75000000 0.25000000 1.0
In In15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.012466584235872,
2.130135549811061,
5.21774518
],
[
0,
0,
0
],
[
1.5062332921179353,
1.065067774905529,
2.6088725899999994
],
[
4.518699876353808,
3.195203324716591,
7.826617769999999
]
] | [
[
4.518699876353809,
0,
2.6088725899999994
],
[
1.5062332921179349,
4.260271099622122,
2.60887259
],
[
0,
0,
5.217745179999999
]
] | [
3,
61,
49,
49
] | [
1,
1,
1
] | -0.390414 | 0 | 0 | 225 | 225 | [
"In",
"Li",
"Pm"
] |
mp-1171010 | mp-1171010 | CaFe2(SiO3)4 | # generated using pymatgen
data_CaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61623025
_cell_length_b 6.61623025
_cell_length_c 5.34000057
_cell_angle_alpha 77.42037105
_cell_angle_beta 77.42037105
_cell_angle_gamma 84.79772841
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe2(SiO3)4
_chemical_formula_sum 'Ca1 Fe2 Si4 O12'
_cell_volume 222.43811840
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30407700 0.69592300 0.50000000 1
Fe Fe1 1 0.09170700 0.90829300 0.00000000 1
Fe Fe2 1 0.88877300 0.11122700 0.50000000 1
Si Si3 1 0.79909400 0.61825300 0.48616200 1
Si Si4 1 0.62146200 0.79830600 0.97791500 1
Si Si5 1 0.20169400 0.37853800 0.02208500 1
Si Si6 1 0.38174700 0.20090600 0.51383800 1
O O7 1 0.04408600 0.18697300 0.11845100 1
O O8 1 0.61015200 0.09583100 0.45833700 1
O O9 1 0.19836700 0.02996300 0.60935600 1
O O10 1 0.65523500 0.64595500 0.26110100 1
O O11 1 0.90416900 0.38984800 0.54166300 1
O O12 1 0.81302700 0.95591400 0.88154900 1
O O13 1 0.38362500 0.88580900 0.06098500 1
O O14 1 0.11419100 0.61637500 0.93901500 1
O O15 1 0.62826300 0.66495600 0.74738400 1
O O16 1 0.35404500 0.34476500 0.73889900 1
O O17 1 0.97003700 0.80163300 0.39064400 1
O O18 1 0.33504400 0.37173700 0.25261600 1
| # generated using pymatgen
data_CaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77175800
_cell_length_b 8.92248600
_cell_length_c 5.34000057
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.15331332
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe2(SiO3)4
_chemical_formula_sum 'Ca2 Fe4 Si8 O24'
_cell_volume 444.87623671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69592300 0.50000000 1.0
Ca Ca1 1 0.50000000 0.19592300 0.50000000 1.0
Fe Fe2 1 0.00000000 0.90829300 0.00000000 1.0
Fe Fe3 1 0.00000000 0.11122700 0.50000000 1.0
Fe Fe4 1 0.50000000 0.40829300 0.00000000 1.0
Fe Fe5 1 0.50000000 0.61122700 0.50000000 1.0
Si Si6 1 0.20867350 0.40957950 0.51383800 1.0
Si Si7 1 0.20988400 0.58842200 0.02208500 1.0
Si Si8 1 0.79011600 0.58842200 0.97791500 1.0
Si Si9 1 0.79132650 0.40957950 0.48616200 1.0
Si Si10 1 0.70867350 0.90957950 0.51383800 1.0
Si Si11 1 0.70988400 0.08842200 0.02208500 1.0
Si Si12 1 0.29011600 0.08842200 0.97791500 1.0
Si Si13 1 0.29132650 0.90957950 0.48616200 1.0
O O14 1 0.61552950 0.57144350 0.88154900 1.0
O O15 1 0.85299150 0.24283950 0.54166300 1.0
O O16 1 0.61416500 0.41579800 0.39064400 1.0
O O17 1 0.15059500 0.49536000 0.73889900 1.0
O O18 1 0.14700850 0.24283950 0.45833700 1.0
O O19 1 0.38447050 0.57144350 0.11845100 1.0
O O20 1 0.13471700 0.75109200 0.93901500 1.0
O O21 1 0.86528300 0.75109200 0.06098500 1.0
O O22 1 0.14660950 0.51834650 0.25261600 1.0
O O23 1 0.84940500 0.49536000 0.26110100 1.0
O O24 1 0.38583500 0.41579800 0.60935600 1.0
O O25 1 0.85339050 0.51834650 0.74738400 1.0
O O26 1 0.11552950 0.07144350 0.88154900 1.0
O O27 1 0.35299150 0.74283950 0.54166300 1.0
O O28 1 0.11416500 0.91579800 0.39064400 1.0
O O29 1 0.65059500 0.99536000 0.73889900 1.0
O O30 1 0.64700850 0.74283950 0.45833700 1.0
O O31 1 0.88447050 0.07144350 0.11845100 1.0
O O32 1 0.63471700 0.25109200 0.93901500 1.0
O O33 1 0.36528300 0.25109200 0.06098500 1.0
O O34 1 0.64660950 0.01834650 0.25261600 1.0
O O35 1 0.34940500 0.99536000 0.26110100 1.0
O O36 1 0.88583500 0.91579800 0.60935600 1.0
O O37 1 0.35339050 0.01834650 0.74738400 1.0
| [
[
3.014147105142348,
1.9615239146343504,
5.368320846389092
],
[
5.334932213084844,
0.5915786910531617,
7.227523406871345
],
[
3.799137600420207,
5.733250111587903,
1.850600853906967
],
[
3.19054490304396,
2.462553464549831,
2.1558632309395573
],
[
... | [
[
5.211809901062106,
0,
1.1630320901812323
],
[
1.3425617676157506,
6.450747391727587,
0.5999072505573424
],
[
0,
0,
6.61623025
]
] | [
20,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.87646 | 1.9181 | 0.02874 | 5 | 5 | [
"Ca",
"Fe",
"O",
"Si"
] |
mp-1215704 | mp-1215704 | Zr3Mn8Al | # generated using pymatgen
data_Zr3Mn8Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86891468
_cell_length_b 4.86891468
_cell_length_c 8.12078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000926
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Mn8Al
_chemical_formula_sum 'Zr3 Mn8 Al1'
_cell_volume 166.72196707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666700 0.33333300 0.44166400 1
Zr Zr1 1 0.66666700 0.33333300 0.06531000 1
Zr Zr2 1 0.00000000 0.00000000 0.92341900 1
Mn Mn3 1 0.33333300 0.66666700 0.50253800 1
Mn Mn4 1 0.33333300 0.66666700 0.00505000 1
Mn Mn5 1 0.50438100 0.00876200 0.74522100 1
Mn Mn6 1 0.50438100 0.49561900 0.74522100 1
Mn Mn7 1 0.99123800 0.49561900 0.74522100 1
Mn Mn8 1 0.15997400 0.31994700 0.25421800 1
Mn Mn9 1 0.15997400 0.84002600 0.25421800 1
Mn Mn10 1 0.68005300 0.84002600 0.25421800 1
Al Al11 1 0.00000000 0.00000000 0.56371900 1
| # generated using pymatgen
data_Zr3Mn8Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86891468
_cell_length_b 4.86891468
_cell_length_c 8.12078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Mn8Al
_chemical_formula_sum 'Zr3 Mn8 Al1'
_cell_volume 166.72198251
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666667 0.33333333 0.44166400 1.0
Zr Zr1 1 0.66666667 0.33333333 0.06531000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.92341900 1.0
Mn Mn3 1 0.33333333 0.66666667 0.50253800 1.0
Mn Mn4 1 0.33333333 0.66666667 0.00505000 1.0
Mn Mn5 1 0.50438100 0.00876200 0.74522100 1.0
Mn Mn6 1 0.50438100 0.49561900 0.74522100 1.0
Mn Mn7 1 0.99123800 0.49561900 0.74522100 1.0
Mn Mn8 1 0.15997350 0.31994700 0.25421800 1.0
Mn Mn9 1 0.15997350 0.84002650 0.25421800 1.0
Mn Mn10 1 0.68005300 0.84002650 0.25421800 1.0
Al Al11 1 0.00000000 0.00000000 0.56371900 1.0
| [
[
1.1263011634181469e-15,
2.8110693323096045,
4.534125497088
],
[
1.1263011634181469e-15,
2.8110693323096045,
7.590414662270001
],
[
0,
0,
0.6218976829229992
],
[
2.4344569992615344,
1.405534666154802,
4.039780952746001
],
[
2.4344569992615344,
... | [
[
4.868913998523068,
0,
1.3792510823967599e-15
],
[
-2.4344569992615335,
4.216603998464407,
2.9813503890917794e-16
],
[
0,
0,
8.120783
]
] | [
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
13
] | [
1,
1,
1
] | -0.203999 | 0 | 0 | 156 | 156 | [
"Al",
"Mn",
"Zr"
] |
mp-7061 | mp-7061 | NdZnAsO | # generated using pymatgen
data_NdZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06612100
_cell_length_b 4.06612100
_cell_length_c 9.10985700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZnAsO
_chemical_formula_sum 'Nd2 Zn2 As2 O2'
_cell_volume 150.61636301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.87048900 1
Nd Nd1 1 0.50000000 0.00000000 0.12951100 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.50000000 0.00000000 0.67522900 1
As As5 1 0.00000000 0.50000000 0.32477100 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NdZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06612100
_cell_length_b 4.06612100
_cell_length_c 9.10985700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZnAsO
_chemical_formula_sum 'Nd2 Zn2 As2 O2'
_cell_volume 150.61636301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.87048900 1.0
Nd Nd1 1 0.50000000 0.00000000 0.12951100 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.50000000 0.00000000 0.67522900 1.0
As As5 1 0.00000000 0.50000000 0.32477100 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.2448905168989586e-16,
2.0330605,
7.930030310073
],
[
2.0330605,
0,
1.179826689927
],
[
0,
0,
4.5549285
],
[
2.0330605,
2.0330605,
4.5549285
],
[
2.0330605,
0,
6.151239632253
],
[
-1.2448905168989586e-16,
2.0330605,
2.95... | [
[
4.066121,
0,
2.489781033797917e-16
],
[
-2.489781033797917e-16,
4.066121,
2.489781033797917e-16
],
[
0,
0,
9.109857
]
] | [
60,
60,
30,
30,
33,
33,
8,
8
] | [
1,
1,
1
] | -1.96302 | 0.8589 | 0 | 129 | 129 | [
"As",
"Nd",
"O",
"Zn"
] |
mp-570008 | mp-570008 | Sr3BiN | # generated using pymatgen
data_Sr3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26115700
_cell_length_b 5.26115700
_cell_length_c 5.26115700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3BiN
_chemical_formula_sum 'Sr3 Bi1 N1'
_cell_volume 145.62763137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sr3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26115700
_cell_length_b 5.26115700
_cell_length_c 5.26115700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3BiN
_chemical_formula_sum 'Sr3 Bi1 N1'
_cell_volume 145.62763137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.6305785,
2.6305785,
3.2215295399308456e-16
],
[
-1.6107647699654228e-16,
2.6305785,
2.6305785
],
[
2.6305785,
0,
2.6305785
],
[
0,
0,
0
],
[
2.6305785,
2.6305785,
2.6305785000000004
]
] | [
[
5.261157,
0,
3.2215295399308456e-16
],
[
-3.2215295399308456e-16,
5.261157,
3.2215295399308456e-16
],
[
0,
0,
5.261157
]
] | [
38,
38,
38,
83,
7
] | [
1,
1,
1
] | -0.933563 | 0.2569 | 0 | 221 | 221 | [
"Sr",
"Bi",
"N"
] |
mp-1029469 | mp-1029469 | ZnSnN2 | # generated using pymatgen
data_ZnSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032800
_cell_length_b 5.91144400
_cell_length_c 6.81459700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnN2
_chemical_formula_sum 'Zn4 Sn4 N8'
_cell_volume 223.18717454
_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 0.99879000 0.58292800 0.87498500 1
Zn Zn1 1 0.49879000 0.41707200 0.12501500 1
Zn Zn2 1 0.49879000 0.91707200 0.37498500 1
Zn Zn3 1 0.99879000 0.08292800 0.62501500 1
Sn Sn4 1 0.99929300 0.58728000 0.37499500 1
Sn Sn5 1 0.49929300 0.41272000 0.62500500 1
Sn Sn6 1 0.49929300 0.91272000 0.87499500 1
Sn Sn7 1 0.99929300 0.08728000 0.12500500 1
N N8 1 0.37806200 0.58226200 0.37435100 1
N N9 1 0.87806200 0.41773800 0.62564900 1
N N10 1 0.87806200 0.91773800 0.87435100 1
N N11 1 0.37806200 0.08226200 0.12564900 1
N N12 1 0.37385500 0.58056000 0.87575100 1
N N13 1 0.87385500 0.41944000 0.12424900 1
N N14 1 0.87385500 0.91944000 0.37575100 1
N N15 1 0.37385500 0.08056000 0.62424900 1
| # generated using pymatgen
data_ZnSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032800
_cell_length_b 5.91144400
_cell_length_c 6.81459700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnN2
_chemical_formula_sum 'Zn4 Sn4 N8'
_cell_volume 223.18717454
_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 0.99879000 0.58292800 0.87498500 1.0
Zn Zn1 1 0.49879000 0.41707200 0.12501500 1.0
Zn Zn2 1 0.49879000 0.91707200 0.37498500 1.0
Zn Zn3 1 0.99879000 0.08292800 0.62501500 1.0
Sn Sn4 1 0.99929300 0.58728000 0.37499500 1.0
Sn Sn5 1 0.49929300 0.41272000 0.62500500 1.0
Sn Sn6 1 0.49929300 0.91272000 0.87499500 1.0
Sn Sn7 1 0.99929300 0.08728000 0.12500500 1.0
N N8 1 0.37806200 0.58226200 0.37435100 1.0
N N9 1 0.87806200 0.41773800 0.62564900 1.0
N N10 1 0.87806200 0.91773800 0.87435100 1.0
N N11 1 0.37806200 0.08226200 0.12564900 1.0
N N12 1 0.37385500 0.58056000 0.87575100 1.0
N N13 1 0.87385500 0.41944000 0.12424900 1.0
N N14 1 0.87385500 0.91944000 0.37575100 1.0
N N15 1 0.37385500 0.08056000 0.62424900 1.0
| [
[
5.53362420312,
3.445946228032,
5.962670156045001
],
[
2.7634602031199997,
2.4654977719680002,
0.8519268439550003
],
[
2.7634602031199993,
5.421219771968,
2.5553716560450006
],
[
5.53362420312,
0.49022422803200005,
4.259225343955
],
[
5.5364109881... | [
[
5.540328,
0,
3.3924724757132283e-16
],
[
-3.6197154864694135e-16,
5.911444,
3.6197154864694135e-16
],
[
0,
0,
6.814597
]
] | [
30,
30,
30,
30,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.140218 | 0.123 | 0 | 33 | 33 | [
"Zn",
"Sn",
"N"
] |
mp-22858 | mp-22858 | TlI | # generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08725562
_cell_length_b 7.08725562
_cell_length_c 5.30780300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.92401466
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlI
_chemical_formula_sum 'Tl2 I2'
_cell_volume 168.05563545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38601300 0.61398700 0.75000000 1
Tl Tl1 1 0.61398700 0.38601300 0.25000000 1
I I2 1 0.13258400 0.86741600 0.75000000 1
I I3 1 0.86741600 0.13258400 0.25000000 1
| # generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74040800
_cell_length_b 13.35834200
_cell_length_c 5.30780300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlI
_chemical_formula_sum 'Tl4 I4'
_cell_volume 336.11127073
_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
Tl Tl0 1 0.00000000 0.61398700 0.75000000 1.0
Tl Tl1 1 0.50000000 0.88601300 0.25000000 1.0
Tl Tl2 1 0.50000000 0.11398700 0.75000000 1.0
Tl Tl3 1 0.00000000 0.38601300 0.25000000 1.0
I I4 1 0.00000000 0.86741600 0.75000000 1.0
I I5 1 0.50000000 0.63258400 0.25000000 1.0
I I6 1 0.50000000 0.36741600 0.75000000 1.0
I I7 1 0.00000000 0.13258400 0.25000000 1.0
| [
[
1.7244957106769487,
3.98085225,
4.859582441301251
],
[
2.7429592990687026,
1.32695075,
0.6423297680237994
],
[
0.5923130550121183,
3.98085225,
1.6691222274832331
],
[
3.8751419547335337,
1.32695075,
3.8327899818418167
]
] | [
[
4.467455009745651,
0,
-1.5853434106749489
],
[
8.535598224321599e-16,
5.307803,
3.2500919772273594e-16
],
[
0,
0,
7.08725562
]
] | [
81,
81,
53,
53
] | [
1,
1,
1
] | -0.847371 | 2.3198 | 0.023177 | 63 | 63 | [
"I",
"Tl"
] |
mp-570960 | mp-570960 | HfOs2 | # generated using pymatgen
data_HfOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21580644
_cell_length_b 5.21580644
_cell_length_c 8.56031400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000552
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfOs2
_chemical_formula_sum 'Hf4 Os8'
_cell_volume 201.68018661
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333300 0.66666700 0.43375100 1
Hf Hf1 1 0.66666700 0.33333300 0.56624900 1
Hf Hf2 1 0.66666700 0.33333300 0.93375100 1
Hf Hf3 1 0.33333300 0.66666700 0.06624900 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.82712600 0.17287400 0.25000000 1
Os Os7 1 0.82712600 0.65425200 0.25000000 1
Os Os8 1 0.34574800 0.17287400 0.25000000 1
Os Os9 1 0.17287400 0.82712600 0.75000000 1
Os Os10 1 0.17287400 0.34574800 0.75000000 1
Os Os11 1 0.65425200 0.82712600 0.75000000 1
| # generated using pymatgen
data_HfOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21580644
_cell_length_b 5.21580644
_cell_length_c 8.56031400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfOs2
_chemical_formula_sum 'Hf4 Os8'
_cell_volume 201.68019819
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33333333 0.66666667 0.43375100 1.0
Hf Hf1 1 0.66666667 0.33333333 0.56624900 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93375100 1.0
Hf Hf3 1 0.33333333 0.66666667 0.06624900 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.82712600 0.17287400 0.25000000 1.0
Os Os7 1 0.82712600 0.65425200 0.25000000 1.0
Os Os8 1 0.34574800 0.17287400 0.25000000 1.0
Os Os9 1 0.17287400 0.82712600 0.75000000 1.0
Os Os10 1 0.17287400 0.34574800 0.75000000 1.0
Os Os11 1 0.65425200 0.82712600 0.75000000 1.0
| [
[
2.6079030024101897,
1.5056736679626674,
4.847269242186001
],
[
1.119671800345198e-15,
3.011347335925335,
3.713044757814002
],
[
1.119671800345198e-15,
3.011347335925335,
0.5671122421860016
],
[
2.6079030024101897,
1.5056736679626674,
7.993201757814001
... | [
[
5.215806004820378,
0,
1.4775175901447878e-15
],
[
-2.6079030024101884,
4.517021003888004,
3.1937603308590755e-16
],
[
0,
0,
8.560314
]
] | [
72,
72,
72,
72,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.407718 | 0 | 0.064817 | 194 | 194 | [
"Hf",
"Os"
] |
mp-999288 | mp-999288 | PrTlTe2 | # generated using pymatgen
data_PrTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64331459
_cell_length_b 8.64331459
_cell_length_c 8.64331449
_cell_angle_alpha 30.90570500
_cell_angle_beta 30.90570500
_cell_angle_gamma 30.90570712
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTlTe2
_chemical_formula_sum 'Pr1 Tl1 Te2'
_cell_volume 151.09646143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.74004600 0.74004600 0.74004600 1
Te Te3 1 0.25995400 0.25995400 0.25995400 1
| # generated using pymatgen
data_PrTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60594183
_cell_length_b 4.60594183
_cell_length_c 24.67220865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTlTe2
_chemical_formula_sum 'Pr3 Tl3 Te6'
_cell_volume 453.28939533
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.33333333 1.0
Pr Pr2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
Te Te6 1 0.66666667 0.33333333 0.07337933 1.0
Te Te7 1 0.00000000 0.00000000 0.25995400 1.0
Te Te8 1 0.33333333 0.66666667 0.40671267 1.0
Te Te9 1 0.66666667 0.33333333 0.59328733 1.0
Te Te10 1 0.00000000 0.00000000 0.74004600 1.0
Te Te11 1 0.33333333 0.66666667 0.92662067 1.0
| [
[
0,
0,
0
],
[
3.244764078873295,
1.968865645037514,
5.548888818764378
],
[
4.802549355027733,
2.914102290294864,
8.557008159276446
],
[
1.686978802718857,
1.0236289997801635,
2.5407694782523107
]
] | [
[
4.439437045530097,
0,
1.2272315737643777
],
[
2.0500911122164935,
3.937731290075027,
1.2272315737643777
],
[
0,
0,
8.64331449
]
] | [
59,
81,
52,
52
] | [
1,
1,
1
] | -1.286993 | 0.8694 | 0 | 166 | 166 | [
"Pr",
"Te",
"Tl"
] |
mp-10373 | mp-10373 | Cr3PdN | # generated using pymatgen
data_Cr3PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83993300
_cell_length_b 3.83993300
_cell_length_c 3.83993300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3PdN
_chemical_formula_sum 'Cr3 Pd1 N1'
_cell_volume 56.62014019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Cr3PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83993300
_cell_length_b 3.83993300
_cell_length_c 3.83993300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3PdN
_chemical_formula_sum 'Cr3 Pd1 N1'
_cell_volume 56.62014019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.9199665,
0,
1.9199665000000001
],
[
-1.1756404143475733e-16,
1.9199665,
1.9199665000000001
],
[
1.9199664999999997,
1.9199665,
2.3512808286951466e-16
],
[
0,
0,
0
],
[
1.9199664999999997,
1.9199665,
1.9199665000000001
]
] | [
[
3.839933,
0,
2.3512808286951466e-16
],
[
-2.3512808286951466e-16,
3.839933,
2.3512808286951466e-16
],
[
0,
0,
3.839933
]
] | [
24,
24,
24,
46,
7
] | [
1,
1,
1
] | -0.246949 | 0 | 0.076568 | 221 | 221 | [
"Cr",
"Pd",
"N"
] |
mp-557856 | mp-557856 | BCl(OF2)2 | # generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21360282
_cell_length_b 5.21360282
_cell_length_c 9.76561694
_cell_angle_alpha 83.53926838
_cell_angle_beta 83.53926838
_cell_angle_gamma 115.93930585
_symmetry_Int_Tables_number 1
_chemical_formula_structural BCl(OF2)2
_chemical_formula_sum 'B2 Cl2 O4 F8'
_cell_volume 233.27003736
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.58066300 0.44237200 0.51751700 1
B B1 1 0.44237200 0.58066300 0.01751700 1
Cl Cl2 1 0.92842700 0.06744400 0.75079500 1
Cl Cl3 1 0.06744400 0.92842700 0.25079500 1
O O4 1 0.27526900 0.88305900 0.31965300 1
O O5 1 0.11675800 0.96092100 0.80056900 1
O O6 1 0.96092100 0.11675800 0.30056900 1
O O7 1 0.88305900 0.27526900 0.81965300 1
F F8 1 0.63747300 0.49308100 0.36571400 1
F F9 1 0.49308100 0.63747300 0.86571400 1
F F10 1 0.29552400 0.41723500 0.55976700 1
F F11 1 0.58653600 0.18550000 0.56965300 1
F F12 1 0.68168000 0.78805900 0.06163300 1
F F13 1 0.78805900 0.68168000 0.56163300 1
F F14 1 0.41723500 0.29552400 0.05976700 1
F F15 1 0.18550000 0.58653600 0.06965300 1
| # generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53026000
_cell_length_b 8.83984399
_cell_length_c 9.76561694
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24888408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BCl(OF2)2
_chemical_formula_sum 'B4 Cl4 O8 F16'
_cell_volume 466.54007414
_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
B B0 1 0.48848250 0.93085450 0.51751700 1.0
B B1 1 0.48848250 0.06914550 0.01751700 1.0
B B2 1 0.98848250 0.43085450 0.51751700 1.0
B B3 1 0.98848250 0.56914550 0.01751700 1.0
Cl Cl4 1 0.50206450 0.56950850 0.75079500 1.0
Cl Cl5 1 0.50206450 0.43049150 0.25079500 1.0
Cl Cl6 1 0.00206450 0.06950850 0.75079500 1.0
Cl Cl7 1 0.00206450 0.93049150 0.25079500 1.0
O O8 1 0.42083600 0.30389500 0.31965300 1.0
O O9 1 0.46116050 0.42208150 0.80056900 1.0
O O10 1 0.46116050 0.57791850 0.30056900 1.0
O O11 1 0.42083600 0.69610500 0.81965300 1.0
O O12 1 0.92083600 0.80389500 0.31965300 1.0
O O13 1 0.96116050 0.92208150 0.80056900 1.0
O O14 1 0.96116050 0.07791850 0.30056900 1.0
O O15 1 0.92083600 0.19610500 0.81965300 1.0
F F16 1 0.43472300 0.92780400 0.36571400 1.0
F F17 1 0.43472300 0.07219600 0.86571400 1.0
F F18 1 0.64362050 0.06085550 0.55976700 1.0
F F19 1 0.61398200 0.79948200 0.56965300 1.0
F F20 1 0.26513050 0.05318950 0.06163300 1.0
F F21 1 0.26513050 0.94681050 0.56163300 1.0
F F22 1 0.64362050 0.93914450 0.05976700 1.0
F F23 1 0.61398200 0.20051800 0.06965300 1.0
F F24 1 0.93472300 0.42780400 0.36571400 1.0
F F25 1 0.93472300 0.57219600 0.86571400 1.0
F F26 1 0.14362050 0.56085550 0.55976700 1.0
F F27 1 0.11398200 0.29948200 0.56965300 1.0
F F28 1 0.76513050 0.55318950 0.06163300 1.0
F F29 1 0.76513050 0.44681050 0.56163300 1.0
F F30 1 0.14362050 0.43914450 0.05976700 1.0
F F31 1 0.11398200 0.70051800 0.06965300 1.0
| [
[
0.8555133731109049,
2.5711819626948094,
4.480739960242122
],
[
1.8985080435316568,
1.9335322664761332,
-0.4020685097578772
],
[
-1.8314814145343932,
4.2999475750909575,
6.742907890924389
],
[
4.66207695385451,
0.3300178732344064,
1.8600994209243893
],
... | [
[
5.1804923106231815,
0,
-0.5866462173116308
],
[
-2.3615362409148895,
4.610926931027153,
-0.5866462173116308
],
[
0,
0,
9.76561694
]
] | [
5,
5,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.949005 | 1.9708 | 0 | 9 | 9 | [
"B",
"Cl",
"F",
"O"
] |
mp-3556 | mp-3556 | Tm2SO2 | # generated using pymatgen
data_Tm2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74187628
_cell_length_b 3.74187628
_cell_length_c 6.52920000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2SO2
_chemical_formula_sum 'Tm2 S1 O2'
_cell_volume 79.17160158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.28329900 1
Tm Tm1 1 0.66666700 0.33333300 0.71670100 1
S S2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.62951000 1
O O4 1 0.66666700 0.33333300 0.37049000 1
| # generated using pymatgen
data_Tm2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74187628
_cell_length_b 3.74187628
_cell_length_c 6.52920000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2SO2
_chemical_formula_sum 'Tm2 S1 O2'
_cell_volume 79.17160546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.28329900 1.0
Tm Tm1 1 0.66666667 0.33333333 0.71670100 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.62951000 1.0
O O4 1 0.66666667 0.33333333 0.37049000 1.0
| [
[
1.8709379988866908,
1.0801866659234052,
4.679484169200001
],
[
3.652980880337124e-16,
2.160373331846811,
1.8497158308000003
],
[
0,
0,
0
],
[
1.8709379988866908,
1.0801866659234052,
2.4190033080000006
],
[
3.652980880337124e-16,
2.16037333184... | [
[
3.7418759977733806,
0,
1.0599872007780216e-15
],
[
-1.8709379988866905,
3.2405599977702164,
2.2912384045537027e-16
],
[
0,
0,
6.5292
]
] | [
69,
69,
16,
8,
8
] | [
1,
1,
1
] | -3.625569 | 3.1396 | 0 | 164 | 164 | [
"Tm",
"S",
"O"
] |
mp-973434 | mp-973434 | Hf2IrRu | # generated using pymatgen
data_Hf2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61317171
_cell_length_b 4.61317171
_cell_length_c 4.61317171
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2IrRu
_chemical_formula_sum 'Hf2 Ir1 Ru1'
_cell_volume 69.41988068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52401000
_cell_length_b 6.52401000
_cell_length_c 6.52401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2IrRu
_chemical_formula_sum 'Hf8 Ir4 Ru4'
_cell_volume 277.67952243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.995123892879698,
2.8249791963356334,
6.919757565
],
[
1.331707964293233,
0.9416597321118787,
2.3065858550000016
],
[
2.6634159285864656,
1.8833194642237563,
4.613171710000001
],
[
0,
0,
0
]
] | [
[
3.9951238928796986,
0,
2.3065858550000002
],
[
1.3317079642932317,
3.76663892844751,
2.3065858550000007
],
[
0,
0,
4.613171709999999
]
] | [
72,
72,
77,
44
] | [
1,
1,
1
] | -0.858372 | 0 | 0.027815 | 225 | 225 | [
"Hf",
"Ir",
"Ru"
] |
mp-33606 | mp-33606 | Ba(PrSe2)2 | # generated using pymatgen
data_Ba(PrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02095993
_cell_length_b 8.02095993
_cell_length_c 8.02095993
_cell_angle_alpha 109.39875453
_cell_angle_beta 109.39875453
_cell_angle_gamma 109.61625025
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PrSe2)2
_chemical_formula_sum 'Ba2 Pr4 Se8'
_cell_volume 397.24191072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Pr Pr2 1 0.74931700 0.37500000 0.87431700 1
Pr Pr3 1 0.62500000 0.49931700 0.37431700 1
Pr Pr4 1 0.50068300 0.87500000 0.12568300 1
Pr Pr5 1 0.12500000 0.25068300 0.62568300 1
Se Se6 1 0.39083900 0.14473700 0.90983200 1
Se Se7 1 0.73100700 0.98490500 0.59016800 1
Se Se8 1 0.51899300 0.60916100 0.75389800 1
Se Se9 1 0.23490500 0.48100700 0.09016800 1
Se Se10 1 0.39473700 0.14083900 0.40983200 1
Se Se11 1 0.85916100 0.26899300 0.25389800 1
Se Se12 1 0.01509500 0.60526300 0.74610200 1
Se Se13 1 0.85526300 0.76509500 0.24610200 1
| # generated using pymatgen
data_Ba(PrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27008800
_cell_length_b 9.27008800
_cell_length_c 9.24522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PrSe2)2
_chemical_formula_sum 'Ba4 Pr8 Se16'
_cell_volume 794.48382112
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr4 1 0.12431700 0.25000000 0.37500000 1.0
Pr Pr5 1 0.75000000 0.12431700 0.62500000 1.0
Pr Pr6 1 0.37568300 0.25000000 0.87500000 1.0
Pr Pr7 1 0.75000000 0.37568300 0.12500000 1.0
Pr Pr8 1 0.62431700 0.75000000 0.87500000 1.0
Pr Pr9 1 0.25000000 0.62431700 0.12500000 1.0
Pr Pr10 1 0.87568300 0.75000000 0.37500000 1.0
Pr Pr11 1 0.25000000 0.87568300 0.62500000 1.0
Se Se12 1 0.07796700 0.33186500 0.06287200 1.0
Se Se13 1 0.66813500 0.42203300 0.81287200 1.0
Se Se14 1 0.83186500 0.42203300 0.43712800 1.0
Se Se15 1 0.42203300 0.16813500 0.56287200 1.0
Se Se16 1 0.83186500 0.07796700 0.31287200 1.0
Se Se17 1 0.92203300 0.83186500 0.68712800 1.0
Se Se18 1 0.57796700 0.66813500 0.18712800 1.0
Se Se19 1 0.66813500 0.07796700 0.93712800 1.0
Se Se20 1 0.57796700 0.83186500 0.56287200 1.0
Se Se21 1 0.16813500 0.92203300 0.31287200 1.0
Se Se22 1 0.33186500 0.92203300 0.93712800 1.0
Se Se23 1 0.92203300 0.66813500 0.06287200 1.0
Se Se24 1 0.33186500 0.57796700 0.81287200 1.0
Se Se25 1 0.42203300 0.33186500 0.18712800 1.0
Se Se26 1 0.07796700 0.16813500 0.68712800 1.0
Se Se27 1 0.16813500 0.57796700 0.43712800 1.0
| [
[
2.839643539119297,
1.6365332291880372,
4.010479964682911
],
[
0,
0,
0
],
[
-0.9380302522392615,
3.2775374671582163,
5.3352770677466355
],
[
4.262092477249119,
0.8182666145940185,
0.007246233068952991
],
[
3.787834361023973,
4.905128678781971,... | [
[
7.565609057874514,
0,
-2.6640866732183577
],
[
-3.772643959271842,
6.546132916752151,
-2.6927865848316435
],
[
0,
0,
8.02095993
]
] | [
56,
56,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.194963 | 1.6894 | 0.006763 | 122 | 122 | [
"Ba",
"Pr",
"Se"
] |
mp-11883 | mp-11883 | MgIr2 | # generated using pymatgen
data_MgIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21247768
_cell_length_b 5.21247768
_cell_length_c 8.45304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIr2
_chemical_formula_sum 'Mg4 Ir8'
_cell_volume 198.89872110
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333300 0.66666700 0.06937400 1
Mg Mg1 1 0.66666700 0.33333300 0.56937400 1
Mg Mg2 1 0.66666700 0.33333300 0.93062600 1
Mg Mg3 1 0.33333300 0.66666700 0.43062600 1
Ir Ir4 1 0.00000000 0.00000000 0.00000000 1
Ir Ir5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.82813800 0.65627600 0.25000000 1
Ir Ir7 1 0.17186200 0.82813800 0.75000000 1
Ir Ir8 1 0.65627600 0.82813800 0.75000000 1
Ir Ir9 1 0.34372400 0.17186200 0.25000000 1
Ir Ir10 1 0.82813800 0.17186200 0.25000000 1
Ir Ir11 1 0.17186200 0.34372400 0.75000000 1
| # generated using pymatgen
data_MgIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21247768
_cell_length_b 5.21247768
_cell_length_c 8.45304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIr2
_chemical_formula_sum 'Mg4 Ir8'
_cell_volume 198.89871274
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.06937400 1.0
Mg Mg1 1 0.66666667 0.33333333 0.56937400 1.0
Mg Mg2 1 0.66666667 0.33333333 0.93062600 1.0
Mg Mg3 1 0.33333333 0.66666667 0.43062600 1.0
Ir Ir4 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir5 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.82813800 0.65627600 0.25000000 1.0
Ir Ir7 1 0.17186200 0.82813800 0.75000000 1.0
Ir Ir8 1 0.65627600 0.82813800 0.75000000 1.0
Ir Ir9 1 0.34372400 0.17186200 0.25000000 1.0
Ir Ir10 1 0.82813800 0.17186200 0.25000000 1.0
Ir Ir11 1 0.17186200 0.34372400 0.75000000 1.0
| [
[
2.606238997967075,
1.5047126654456786,
7.866618803040001
],
[
-2.0631807403754406e-16,
3.0094253308913563,
3.6400988030400003
],
[
-2.0631807403754406e-16,
3.0094253308913563,
0.5864211969600011
],
[
2.606238997967075,
1.5047126654456786,
4.8129411969600... | [
[
5.212477995934152,
0,
1.4765748419549562e-15
],
[
-2.6062389979670773,
4.514137996337036,
3.191722053219511e-16
],
[
0,
0,
8.45304
]
] | [
12,
12,
12,
12,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.303188 | 0 | 0 | 194 | 194 | [
"Mg",
"Ir"
] |
mp-1221996 | mp-1221996 | Mn2CoO4 | # generated using pymatgen
data_Mn2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80813500
_cell_length_b 5.79349988
_cell_length_c 6.23128708
_cell_angle_alpha 62.45887446
_cell_angle_beta 62.22212228
_cell_angle_gamma 90.00003946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoO4
_chemical_formula_sum 'Mn4 Co2 O8'
_cell_volume 158.16567173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62487300 0.37487000 0.75024000 1
Mn Mn1 1 0.62502700 0.37503300 0.24999100 1
Mn Mn2 1 0.12498400 0.37502400 0.25000200 1
Mn Mn3 1 0.62501000 0.87500700 0.74998800 1
Co Co4 1 0.25012500 0.74977700 0.49974700 1
Co Co5 1 0.99989300 0.00023900 0.00020700 1
O O6 1 0.40312600 0.13075100 0.73766300 1
O O7 1 0.85921600 0.13075500 0.73766000 1
O O8 1 0.39079800 0.61924800 0.76230500 1
O O9 1 0.84689700 0.61924200 0.76230600 1
O O10 1 0.86814500 0.13906700 0.26370600 1
O O11 1 0.86968400 0.59579500 0.26063100 1
O O12 1 0.38035400 0.15421700 0.23929000 1
O O13 1 0.38186800 0.61097600 0.23626400 1
| # generated using pymatgen
data_Mn2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80081744
_cell_length_b 5.80081744
_cell_length_c 9.40084475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CoO4
_chemical_formula_sum 'Mn8 Co4 O16'
_cell_volume 316.33356535
_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 0.75000000 0.12500000 1.0
Mn Mn1 1 0.25000000 0.50000000 0.87500000 1.0
Mn Mn2 1 0.75000000 0.50000000 0.87500000 1.0
Mn Mn3 1 0.50000000 0.25000000 0.12500000 1.0
Mn Mn4 1 0.00000000 0.25000000 0.62500000 1.0
Mn Mn5 1 0.75000000 0.00000000 0.37500000 1.0
Mn Mn6 1 0.25000000 0.00000000 0.37500000 1.0
Mn Mn7 1 0.00000000 0.75000000 0.62500000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.50000000 0.00000000 0.75000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.25000000 1.0
O O12 1 0.27161400 0.50000000 0.11849700 1.0
O O13 1 0.72838600 0.50000000 0.11849700 1.0
O O14 1 0.27161400 0.00000000 0.13150300 1.0
O O15 1 0.72838600 0.00000000 0.13150300 1.0
O O16 1 0.50000000 0.27161400 0.88150300 1.0
O O17 1 0.50000000 0.72838600 0.88150300 1.0
O O18 1 0.00000000 0.27161400 0.86849700 1.0
O O19 1 0.00000000 0.72838600 0.86849700 1.0
O O20 1 0.77161400 0.00000000 0.61849700 1.0
O O21 1 0.22838600 0.00000000 0.61849700 1.0
O O22 1 0.77161400 0.50000000 0.63150300 1.0
O O23 1 0.22838600 0.50000000 0.63150300 1.0
O O24 1 0.00000000 0.77161400 0.38150300 1.0
O O25 1 0.00000000 0.22838600 0.38150300 1.0
O O26 1 0.50000000 0.77161400 0.36849700 1.0
O O27 1 0.50000000 0.22838600 0.36849700 1.0
| [
[
2.681779028651788,
1.853483260995678,
1.984969651169729
],
[
1.9752907843308816,
4.32358040395805,
-2.484966275158939
],
[
2.681167203867234,
1.8528557370918237,
-1.1314038505148762
],
[
0.11275000026084099,
1.8529150306890378,
3.3234923387900626
],
... | [
[
5.136975186688342,
0,
-2.6788293695023357
],
[
-1.4115700330372298,
4.941133101213975,
-2.7068627405437167
],
[
0,
0,
6.231293530230725
]
] | [
25,
25,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.841699 | 0.7612 | 0 | 141 | 141 | [
"Co",
"Mn",
"O"
] |
mp-1224228 | mp-1224228 | HfZrCN | # generated using pymatgen
data_HfZrCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68530594
_cell_length_b 5.68530594
_cell_length_c 5.68530545
_cell_angle_alpha 33.48154990
_cell_angle_beta 33.48154990
_cell_angle_gamma 33.48154159
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrCN
_chemical_formula_sum 'Hf1 Zr1 C1 N1'
_cell_volume 49.80885576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00095700 0.00095700 0.00095700 1
Zr Zr1 1 0.49870100 0.49870100 0.49870100 1
C C2 1 0.74794100 0.74794100 0.74794100 1
N N3 1 0.25240000 0.25240000 0.25240000 1
| # generated using pymatgen
data_HfZrCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27521433
_cell_length_b 3.27521433
_cell_length_c 16.08487573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrCN
_chemical_formula_sum 'Hf3 Zr3 C3 N3'
_cell_volume 149.42655750
_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 0.66666667 0.33333333 0.33237633 1.0
Hf Hf1 1 0.33333333 0.66666667 0.66570967 1.0
Hf Hf2 1 0.00000000 0.00000000 0.99904300 1.0
Zr Zr3 1 0.33333333 0.66666667 0.16796567 1.0
Zr Zr4 1 0.00000000 0.00000000 0.50129900 1.0
Zr Zr5 1 0.66666667 0.33333333 0.83463233 1.0
C C6 1 0.00000000 0.00000000 0.25205900 1.0
C C7 1 0.66666667 0.33333333 0.58539233 1.0
C C8 1 0.33333333 0.66666667 0.91872567 1.0
N N9 1 0.66666667 0.33333333 0.08093333 1.0
N N10 1 0.33333333 0.66666667 0.41426667 1.0
N N11 1 0.00000000 0.00000000 0.74760000 1.0
| [
[
0.004366526708226955,
0.0026732078411837844,
5.6707886041556
],
[
2.275434938264881,
1.3930317906020844,
3.805756626804005
],
[
3.4126482264137694,
2.0892390239737106,
5.710311127735583
],
[
1.1516314954613205,
0.7050341265567266,
1.856620088321019
]
] | [
[
3.1364038188403036,
0,
0.9433992176327644
],
[
1.4263200142077168,
2.7933206281962226,
0.9433992176327645
],
[
0,
0,
5.68530545
]
] | [
72,
40,
6,
7
] | [
1,
1,
1
] | -1.442005 | 0 | 0.000199 | 160 | 160 | [
"C",
"Hf",
"N",
"Zr"
] |
mp-1190294 | mp-1190294 | Zr5Sn3Se | # generated using pymatgen
data_Zr5Sn3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65668241
_cell_length_b 8.65668241
_cell_length_c 6.08365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3Se
_chemical_formula_sum 'Zr10 Sn6 Se2'
_cell_volume 394.81910992
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.33333300 0.66666700 0.50000000 1
Zr Zr3 1 0.66666700 0.33333300 0.50000000 1
Zr Zr4 1 0.73677100 0.73677100 0.75000000 1
Zr Zr5 1 0.26322900 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.26322900 0.75000000 1
Zr Zr7 1 0.26322900 0.26322900 0.25000000 1
Zr Zr8 1 0.73677100 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.73677100 0.25000000 1
Sn Sn10 1 0.39494800 0.39494800 0.75000000 1
Sn Sn11 1 0.60505200 0.00000000 0.75000000 1
Sn Sn12 1 0.00000000 0.60505200 0.75000000 1
Sn Sn13 1 0.60505200 0.60505200 0.25000000 1
Sn Sn14 1 0.39494800 0.00000000 0.25000000 1
Sn Sn15 1 0.00000000 0.39494800 0.25000000 1
Se Se16 1 0.00000000 0.00000000 0.00000000 1
Se Se17 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Zr5Sn3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65668241
_cell_length_b 8.65668241
_cell_length_c 6.08365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3Se
_chemical_formula_sum 'Zr10 Sn6 Se2'
_cell_volume 394.81912227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr3 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr4 1 0.73677100 0.73677100 0.75000000 1.0
Zr Zr5 1 0.26322900 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.26322900 0.75000000 1.0
Zr Zr7 1 0.26322900 0.26322900 0.25000000 1.0
Zr Zr8 1 0.73677100 0.00000000 0.25000000 1.0
Zr Zr9 1 0.00000000 0.73677100 0.25000000 1.0
Sn Sn10 1 0.39494800 0.39494800 0.75000000 1.0
Sn Sn11 1 0.60505200 0.00000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.60505200 0.75000000 1.0
Sn Sn13 1 0.60505200 0.60505200 0.25000000 1.0
Sn Sn14 1 0.39494800 0.00000000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.39494800 0.25000000 1.0
Se Se16 1 0.00000000 0.00000000 0.00000000 1.0
Se Se17 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
9.56747403559083e-16,
2.4989688805303008,
4.328341342387993
],
[
6.083655000000002,
4.9979377610606015,
2.747759833993718e-7
],
[
3.041827500000002,
4.9979377610606015,
2.747759829552826e-7
],
[
3.041827500000001,
2.4989688805303008,
4.328341342387993
... | [
[
6.083655,
0,
3.725164311433396e-16
],
[
2.8702422106772484e-15,
7.496906641590901,
-4.328340792836024
],
[
0,
0,
8.65668241
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
34,
34
] | [
1,
1,
1
] | -0.842254 | 0 | 0 | 193 | 193 | [
"Se",
"Sn",
"Zr"
] |
mp-983 | mp-983 | RhSe2 | # generated using pymatgen
data_RhSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09980500
_cell_length_b 6.09980500
_cell_length_c 6.09980500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhSe2
_chemical_formula_sum 'Rh4 Se8'
_cell_volume 226.95923285
_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
Rh Rh0 1 0.00000000 0.50000000 0.50000000 1
Rh Rh1 1 0.50000000 0.50000000 0.00000000 1
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.37807200 0.12192800 0.87807200 1
Se Se5 1 0.12192800 0.87807200 0.37807200 1
Se Se6 1 0.87807200 0.37807200 0.12192800 1
Se Se7 1 0.62192800 0.62192800 0.62192800 1
Se Se8 1 0.37807200 0.37807200 0.37807200 1
Se Se9 1 0.12192800 0.62192800 0.87807200 1
Se Se10 1 0.87807200 0.12192800 0.62192800 1
Se Se11 1 0.62192800 0.87807200 0.12192800 1
| # generated using pymatgen
data_RhSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09980500
_cell_length_b 6.09980500
_cell_length_c 6.09980500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhSe2
_chemical_formula_sum 'Rh4 Se8'
_cell_volume 226.95923285
_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
Rh Rh0 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh1 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.37807200 0.12192800 0.87807200 1.0
Se Se5 1 0.12192800 0.87807200 0.37807200 1.0
Se Se6 1 0.87807200 0.37807200 0.12192800 1.0
Se Se7 1 0.62192800 0.62192800 0.62192800 1.0
Se Se8 1 0.37807200 0.37807200 0.37807200 1.0
Se Se9 1 0.12192800 0.62192800 0.87807200 1.0
Se Se10 1 0.87807200 0.12192800 0.62192800 1.0
Se Se11 1 0.62192800 0.87807200 0.12192800 1.0
| [
[
-1.8675266671682552e-16,
3.0499025,
3.0499025
],
[
3.0499025,
3.0499025,
3.7350533343365103e-16
],
[
3.0499025,
0,
3.0499025
],
[
0,
0,
0
],
[
2.30616547596,
0.74373702404,
5.35606797596
],
[
0.7437370240399996,
5.356067975959... | [
[
6.099805,
0,
3.7350533343365103e-16
],
[
-3.7350533343365103e-16,
6.099805,
3.7350533343365103e-16
],
[
0,
0,
6.099805
]
] | [
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.708737 | 0 | 0.033701 | 205 | 205 | [
"Rh",
"Se"
] |
mp-1224067 | mp-1224067 | HfZrW4 | # generated using pymatgen
data_HfZrW4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41143870
_cell_length_b 5.41143870
_cell_length_c 5.41143870
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrW4
_chemical_formula_sum 'Hf1 Zr1 W4'
_cell_volume 112.05293371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 0.62498400 0.62498400 0.12504800 1
W W3 1 0.62498400 0.12504800 0.62498400 1
W W4 1 0.12504800 0.62498400 0.62498400 1
W W5 1 0.62498400 0.62498400 0.62498400 1
| # generated using pymatgen
data_HfZrW4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65293000
_cell_length_b 7.65293000
_cell_length_c 7.65293000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrW4
_chemical_formula_sum 'Hf4 Zr4 W16'
_cell_volume 448.21173509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf2 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
W W8 1 0.62498400 0.12498400 0.87501600 1.0
W W9 1 0.87501600 0.87501600 0.37501600 1.0
W W10 1 0.87501600 0.12498400 0.62498400 1.0
W W11 1 0.62498400 0.87501600 0.12498400 1.0
W W12 1 0.62498400 0.62498400 0.37501600 1.0
W W13 1 0.87501600 0.37501600 0.87501600 1.0
W W14 1 0.87501600 0.62498400 0.12498400 1.0
W W15 1 0.62498400 0.37501600 0.62498400 1.0
W W16 1 0.12498400 0.12498400 0.37501600 1.0
W W17 1 0.37501600 0.87501600 0.87501600 1.0
W W18 1 0.37501600 0.12498400 0.12498400 1.0
W W19 1 0.12498400 0.87501600 0.62498400 1.0
W W20 1 0.12498400 0.62498400 0.87501600 1.0
W W21 1 0.37501600 0.37501600 0.37501600 1.0
W W22 1 0.37501600 0.62498400 0.62498400 1.0
W W23 1 0.12498400 0.37501600 0.12498400 1.0
| [
[
4.686443385222238,
3.313815897337484,
8.117158049999997
],
[
0,
0,
0
],
[
3.124295590148158,
3.865906462676301,
5.411438699999997
],
[
2.343321670070003,
1.656978643407886,
4.058752191038399
],
[
2.343321670070003,
1.656978643407886,
6.76... | [
[
4.686443385222237,
0,
2.705719349999999
],
[
1.56214779507408,
4.4184211964499776,
2.705719349999999
],
[
0,
0,
5.411438699999999
]
] | [
72,
40,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.158951 | 0 | 0 | 216 | 216 | [
"Hf",
"W",
"Zr"
] |
mp-1039535 | mp-1039535 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59353242
_cell_length_b 9.59353242
_cell_length_c 5.17510600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.32142397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 152.53777289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60343700 0.39656300 0.25000000 1
Ce Ce1 1 0.92936600 0.07063400 0.25000000 1
Ce Ce2 1 0.07063400 0.92936600 0.75000000 1
Ce Ce3 1 0.39656300 0.60343700 0.75000000 1
Mg Mg4 1 0.27100000 0.72900000 0.25000000 1
Mg Mg5 1 0.72900000 0.27100000 0.75000000 1
| # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11368600
_cell_length_b 18.93273400
_cell_length_c 5.17510600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce8 Mg4'
_cell_volume 305.07554571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.89656300 0.25000000 1.0
Ce Ce1 1 0.50000000 0.57063400 0.25000000 1.0
Ce Ce2 1 0.00000000 0.92936600 0.75000000 1.0
Ce Ce3 1 0.00000000 0.60343700 0.75000000 1.0
Ce Ce4 1 0.00000000 0.39656300 0.25000000 1.0
Ce Ce5 1 0.00000000 0.07063400 0.25000000 1.0
Ce Ce6 1 0.50000000 0.42936600 0.75000000 1.0
Ce Ce7 1 0.50000000 0.10343700 0.75000000 1.0
Mg Mg8 1 0.00000000 0.72900000 0.25000000 1.0
Mg Mg9 1 0.50000000 0.77100000 0.75000000 1.0
Mg Mg10 1 0.50000000 0.22900000 0.25000000 1.0
Mg Mg11 1 0.00000000 0.27100000 0.75000000 1.0
| [
[
1.8540077255090142,
1.2937765,
1.6797414764885623
],
[
2.855396244886227,
1.2937765,
7.7686735237588165
],
[
0.2170168247614989,
3.8813295000000005,
1.319568452720953
],
[
1.2184053441387117,
3.8813295000000005,
7.408500499991208
],
[
0.832623941... | [
[
3.0724130696477245,
0,
-0.5052904435202307
],
[
1.981324884522905e-15,
5.175106,
3.1688384990741315e-16
],
[
0,
0,
9.59353242
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.064131 | 0 | 0.076667 | 63 | 63 | [
"Ce",
"Mg"
] |
mp-7564 | mp-7564 | Nb3Te4 | # generated using pymatgen
data_Nb3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83943469
_cell_length_b 10.83943469
_cell_length_c 3.66309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Te4
_chemical_formula_sum 'Nb6 Te8'
_cell_volume 372.72803612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.10265200 0.61410100 0.75000000 1
Nb Nb1 1 0.38589900 0.48855100 0.75000000 1
Nb Nb2 1 0.51144900 0.89734800 0.75000000 1
Nb Nb3 1 0.89734800 0.38589900 0.25000000 1
Nb Nb4 1 0.61410100 0.51144900 0.25000000 1
Nb Nb5 1 0.48855100 0.10265200 0.25000000 1
Te Te6 1 0.66666700 0.33333300 0.75000000 1
Te Te7 1 0.33333300 0.66666700 0.25000000 1
Te Te8 1 0.27324800 0.93475500 0.75000000 1
Te Te9 1 0.06524500 0.33849300 0.75000000 1
Te Te10 1 0.66150700 0.72675200 0.75000000 1
Te Te11 1 0.72675200 0.06524500 0.25000000 1
Te Te12 1 0.93475500 0.66150700 0.25000000 1
Te Te13 1 0.33849300 0.27324800 0.25000000 1
| # generated using pymatgen
data_Nb3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83943469
_cell_length_b 10.83943469
_cell_length_c 3.66309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Te4
_chemical_formula_sum 'Nb6 Te8'
_cell_volume 372.72805208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.10265200 0.61410100 0.75000000 1.0
Nb Nb1 1 0.38589900 0.48855100 0.75000000 1.0
Nb Nb2 1 0.51144900 0.89734800 0.75000000 1.0
Nb Nb3 1 0.89734800 0.38589900 0.25000000 1.0
Nb Nb4 1 0.61410100 0.51144900 0.25000000 1.0
Nb Nb5 1 0.48855100 0.10265200 0.25000000 1.0
Te Te6 1 0.66666667 0.33333333 0.75000000 1.0
Te Te7 1 0.33333333 0.66666667 0.25000000 1.0
Te Te8 1 0.27324800 0.93475500 0.75000000 1.0
Te Te9 1 0.06524500 0.33849300 0.75000000 1.0
Te Te10 1 0.66150700 0.72675200 0.75000000 1.0
Te Te11 1 0.72675200 0.06524500 0.25000000 1.0
Te Te12 1 0.93475500 0.66150700 0.25000000 1.0
Te Te13 1 0.33849300 0.27324800 0.25000000 1.0
| [
[
0.9157737500000033,
8.423607945294297,
0.6804461286772816
],
[
0.9157737500000023,
5.764704510193562,
-2.2155637699151742
],
[
0.9157737500000018,
4.586138360236467,
1.5351190142002908
],
[
2.7473212500000006,
0.9636174625678654,
4.7392719028039165
],
... | [
[
3.663095,
0,
2.242998783361337e-16
],
[
3.5939637366312845e-15,
9.387225407862163,
-5.419716658518801
],
[
0,
0,
10.83943469
]
] | [
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.702983 | 0 | 0 | 176 | 176 | [
"Nb",
"Te"
] |
mp-754572 | mp-754572 | BaCa2I6 | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69470200
_cell_length_b 7.69470200
_cell_length_c 14.69542500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2I6
_chemical_formula_sum 'Ba2 Ca4 I12'
_cell_volume 870.09317276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1
Ca Ca2 1 0.00000000 0.00000000 0.33179900 1
Ca Ca3 1 0.00000000 0.00000000 0.66820100 1
Ca Ca4 1 0.50000000 0.50000000 0.16820100 1
Ca Ca5 1 0.50000000 0.50000000 0.83179900 1
I I6 1 0.20517600 0.79482400 0.17974800 1
I I7 1 0.20517600 0.79482400 0.82025200 1
I I8 1 0.18235900 0.81764100 0.50000000 1
I I9 1 0.31764100 0.31764100 0.00000000 1
I I10 1 0.29482400 0.29482400 0.32025200 1
I I11 1 0.29482400 0.29482400 0.67974800 1
I I12 1 0.70517600 0.70517600 0.32025200 1
I I13 1 0.70517600 0.70517600 0.67974800 1
I I14 1 0.68235900 0.68235900 0.00000000 1
I I15 1 0.81764100 0.18235900 0.50000000 1
I I16 1 0.79482400 0.20517600 0.17974800 1
I I17 1 0.79482400 0.20517600 0.82025200 1
| # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69470200
_cell_length_b 7.69470200
_cell_length_c 14.69542500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2I6
_chemical_formula_sum 'Ba2 Ca4 I12'
_cell_volume 870.09317276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.33179900 1.0
Ca Ca3 1 0.00000000 0.00000000 0.66820100 1.0
Ca Ca4 1 0.50000000 0.50000000 0.16820100 1.0
Ca Ca5 1 0.50000000 0.50000000 0.83179900 1.0
I I6 1 0.20517600 0.79482400 0.17974800 1.0
I I7 1 0.20517600 0.79482400 0.82025200 1.0
I I8 1 0.18235900 0.81764100 0.50000000 1.0
I I9 1 0.31764100 0.31764100 0.00000000 1.0
I I10 1 0.29482400 0.29482400 0.32025200 1.0
I I11 1 0.29482400 0.29482400 0.67974800 1.0
I I12 1 0.70517600 0.70517600 0.32025200 1.0
I I13 1 0.70517600 0.70517600 0.67974800 1.0
I I14 1 0.68235900 0.68235900 0.00000000 1.0
I I15 1 0.81764100 0.18235900 0.50000000 1.0
I I16 1 0.79482400 0.20517600 0.17974800 1.0
I I17 1 0.79482400 0.20517600 0.82025200 1.0
| [
[
0,
0,
0
],
[
3.8473509999999997,
3.847351,
7.347712500000001
],
[
0,
0,
4.875927319575
],
[
0,
0,
9.819497680425
],
[
3.8473509999999997,
3.847351,
2.4717851804250004
],
[
3.8473509999999997,
3.847351,
12.223639819575
],... | [
[
7.694702,
0,
4.711646087346368e-16
],
[
-4.711646087346368e-16,
7.694702,
4.711646087346368e-16
],
[
0,
0,
14.695425
]
] | [
56,
56,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.896842 | 3.4994 | 0.049668 | 136 | 136 | [
"Ba",
"Ca",
"I"
] |
mp-9435 | mp-9435 | La3ZrSb5 | # generated using pymatgen
data_La3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65480131
_cell_length_b 9.65480131
_cell_length_c 6.42124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3ZrSb5
_chemical_formula_sum 'La6 Zr2 Sb10'
_cell_volume 518.36599808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38230000 0.00000000 0.75000000 1
La La1 1 0.38230000 0.38230000 0.25000000 1
La La2 1 0.00000000 0.61770000 0.25000000 1
La La3 1 0.00000000 0.38230000 0.75000000 1
La La4 1 0.61770000 0.61770000 0.75000000 1
La La5 1 0.61770000 0.00000000 0.25000000 1
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1
Sb Sb8 1 0.66666700 0.33333300 0.50000000 1
Sb Sb9 1 0.33333300 0.66666700 0.00000000 1
Sb Sb10 1 0.74010300 0.00000000 0.75000000 1
Sb Sb11 1 0.74010300 0.74010300 0.25000000 1
Sb Sb12 1 0.33333300 0.66666700 0.50000000 1
Sb Sb13 1 0.66666700 0.33333300 0.00000000 1
Sb Sb14 1 0.25989700 0.00000000 0.25000000 1
Sb Sb15 1 0.25989700 0.25989700 0.75000000 1
Sb Sb16 1 0.00000000 0.74010300 0.75000000 1
Sb Sb17 1 0.00000000 0.25989700 0.25000000 1
| # generated using pymatgen
data_La3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65480131
_cell_length_b 9.65480131
_cell_length_c 6.42124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3ZrSb5
_chemical_formula_sum 'La6 Zr2 Sb10'
_cell_volume 518.36597361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38230000 0.00000000 0.75000000 1.0
La La1 1 0.38230000 0.38230000 0.25000000 1.0
La La2 1 0.00000000 0.61770000 0.25000000 1.0
La La3 1 0.00000000 0.38230000 0.75000000 1.0
La La4 1 0.61770000 0.61770000 0.75000000 1.0
La La5 1 0.61770000 0.00000000 0.25000000 1.0
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb9 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb10 1 0.74010300 0.00000000 0.75000000 1.0
Sb Sb11 1 0.74010300 0.74010300 0.25000000 1.0
Sb Sb12 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb13 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb14 1 0.25989700 0.00000000 0.25000000 1.0
Sb Sb15 1 0.25989700 0.25989700 0.75000000 1.0
Sb Sb16 1 0.00000000 0.74010300 0.75000000 1.0
Sb Sb17 1 0.00000000 0.25989700 0.25000000 1.0
| [
[
1.605311000000002,
5.1647772356706465,
2.9818849564172636
],
[
4.815933000000001,
5.1647772356706465,
6.672915497230262
],
[
4.815932999999999,
1.0988531764570799e-15,
5.963770769186998
],
[
1.605311,
4.1536389823201184e-16,
3.6910305408129984
],
[
... | [
[
6.421244,
0,
3.9318779555720735e-16
],
[
3.201182525727553e-15,
8.36130360315792,
-4.8274013481783005
],
[
0,
0,
9.654801309999998
]
] | [
57,
57,
57,
57,
57,
57,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.184151 | 0 | 0 | 193 | 193 | [
"La",
"Sb",
"Zr"
] |
mp-972156 | mp-972156 | TbY3 | # generated using pymatgen
data_TbY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05336300
_cell_length_b 5.05336300
_cell_length_c 5.05336300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbY3
_chemical_formula_sum 'Tb1 Y3'
_cell_volume 129.04509110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.50000000 0.50000000 1
Y Y2 1 0.50000000 0.00000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_TbY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05336300
_cell_length_b 5.05336300
_cell_length_c 5.05336300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbY3
_chemical_formula_sum 'Tb1 Y3'
_cell_volume 129.04509110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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
| [
[
0,
0,
0
],
[
-1.5471462057199166e-16,
2.5266815,
2.5266815
],
[
2.5266815,
0,
2.5266815
],
[
2.5266815,
2.5266815,
3.0942924114398333e-16
]
] | [
[
5.053363,
0,
3.0942924114398333e-16
],
[
-3.0942924114398333e-16,
5.053363,
3.0942924114398333e-16
],
[
0,
0,
5.053363
]
] | [
65,
39,
39,
39
] | [
1,
1,
1
] | 0.027354 | 0 | 0.027354 | 221 | 221 | [
"Tb",
"Y"
] |
mp-759601 | mp-759601 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64677600
_cell_length_b 4.64677600
_cell_length_c 6.27492500
_cell_angle_alpha 90.00002146
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.99967941
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 135.49148870
_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 0.97179800 0.97179900 0.00000000 1
Mn Mn1 1 0.02820500 0.02820700 0.50000000 1
Mn Mn2 1 0.52820900 0.47179000 0.24999900 1
Mn Mn3 1 0.47179200 0.52820600 0.75000000 1
O O4 1 0.17599000 0.82400900 0.75000000 1
O O5 1 0.32400900 0.32400900 0.50000000 1
O O6 1 0.67599000 0.67599000 0.00000000 1
O O7 1 0.82400900 0.17599000 0.25000000 1
F F8 1 0.22479900 0.77520000 0.25000000 1
F F9 1 0.27520000 0.27520000 0.00000000 1
F F10 1 0.72479900 0.72479900 0.50000000 1
F F11 1 0.77520000 0.22480000 0.75000000 1
| # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64677600
_cell_length_b 4.64677600
_cell_length_c 6.27492500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 135.49148870
_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 0.47179450 0.47179450 0.00000000 1.0
Mn Mn1 1 0.52820550 0.52820550 0.50000000 1.0
Mn Mn2 1 0.02820550 0.97179450 0.25000000 1.0
Mn Mn3 1 0.97179450 0.02820550 0.75000000 1.0
O O4 1 0.67598650 0.32401350 0.75000000 1.0
O O5 1 0.82401350 0.82401350 0.50000000 1.0
O O6 1 0.17598650 0.17598650 0.00000000 1.0
O O7 1 0.32401350 0.67598650 0.25000000 1.0
F F8 1 0.72479550 0.27520450 0.25000000 1.0
F F9 1 0.77520450 0.77520450 0.00000000 1.0
F F10 1 0.22479550 0.22479550 0.50000000 1.0
F F11 1 0.27520450 0.72479550 0.75000000 1.0
| [
[
0.13104446323766378,
0.13104837674994835,
6.274924950917877
],
[
4.515729656370976,
4.515713682849311,
3.137460808653499
],
[
2.4544858176876363,
2.1923070957816817,
4.7061991056076815
],
[
2.1923347697330033,
2.4544642573695783,
1.5687304288712915
],
... | [
[
4.646775999999674,
0,
-0.0000017404390657011182
],
[
0.000026000342965355292,
4.64677599992726,
2.8453296773773706e-16
],
[
0,
0,
6.274925
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.358078 | 1.339 | 0.028999 | 92 | 92 | [
"F",
"Mn",
"O"
] |
mp-1173567 | mp-1173567 | NaLaMgWO6 | # generated using pymatgen
data_NaLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61022536
_cell_length_b 5.60551300
_cell_length_c 7.95894082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05602549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaMgWO6
_chemical_formula_sum 'Na2 La2 Mg2 W2 O12'
_cell_volume 250.29417282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26342400 0.75000000 0.99801900 1
Na Na1 1 0.73657600 0.25000000 0.00198100 1
La La2 1 0.24929400 0.75000000 0.50175100 1
La La3 1 0.75070600 0.25000000 0.49824900 1
Mg Mg4 1 0.24804600 0.25000000 0.24289500 1
Mg Mg5 1 0.75195400 0.75000000 0.75710500 1
W W6 1 0.24975500 0.25000000 0.76247500 1
W W7 1 0.75024500 0.75000000 0.23752500 1
O O8 1 0.16952500 0.25000000 0.98949600 1
O O9 1 0.32397300 0.25000000 0.50601600 1
O O10 1 0.48552300 0.00412100 0.77543500 1
O O11 1 0.48552300 0.49587900 0.77543500 1
O O12 1 0.99427900 0.99052900 0.30318500 1
O O13 1 0.99427900 0.50947100 0.30318500 1
O O14 1 0.00572100 0.49052900 0.69681500 1
O O15 1 0.00572100 0.00947100 0.69681500 1
O O16 1 0.51447700 0.50412100 0.22456500 1
O O17 1 0.51447700 0.99587900 0.22456500 1
O O18 1 0.67602700 0.75000000 0.49398400 1
O O19 1 0.83047500 0.75000000 0.01050400 1
| # generated using pymatgen
data_NaLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61022536
_cell_length_b 5.60551300
_cell_length_c 7.95894082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05602549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaMgWO6
_chemical_formula_sum 'Na2 La2 Mg2 W2 O12'
_cell_volume 250.29417291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73657600 0.25000000 0.00198100 1.0
Na Na1 1 0.26342400 0.75000000 0.99801900 1.0
La La2 1 0.75070600 0.25000000 0.49824900 1.0
La La3 1 0.24929400 0.75000000 0.50175100 1.0
Mg Mg4 1 0.75195400 0.75000000 0.75710500 1.0
Mg Mg5 1 0.24804600 0.25000000 0.24289500 1.0
W W6 1 0.75024500 0.75000000 0.23752500 1.0
W W7 1 0.24975500 0.25000000 0.76247500 1.0
O O8 1 0.83047500 0.75000000 0.01050400 1.0
O O9 1 0.67602700 0.75000000 0.49398400 1.0
O O10 1 0.51447700 0.99587900 0.22456500 1.0
O O11 1 0.51447700 0.50412100 0.22456500 1.0
O O12 1 0.00572100 0.00947100 0.69681500 1.0
O O13 1 0.00572100 0.49052900 0.69681500 1.0
O O14 1 0.99427900 0.50947100 0.30318500 1.0
O O15 1 0.99427900 0.99052900 0.30318500 1.0
O O16 1 0.48552300 0.49587900 0.77543500 1.0
O O17 1 0.48552300 0.00412100 0.77543500 1.0
O O18 1 0.32397300 0.25000000 0.50601600 1.0
O O19 1 0.16952500 0.25000000 0.98949600 1.0
| [
[
1.4013782500000005,
4.132355379190626,
0.011725922451171194
],
[
4.20413475,
1.4778672987008963,
7.941729055879742
],
[
1.4013782500000005,
4.2116278256292325,
3.9614160503681473
],
[
4.20413475,
1.3985948522622897,
3.9920389279627675
],
[
4.2041... | [
[
5.605513,
0,
3.4323867765144386e-16
],
[
-3.435270622491872e-16,
5.610222677891522,
-0.005485841669086387
],
[
0,
0,
7.95894082
]
] | [
11,
11,
57,
57,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.897355 | 3.5197 | 0 | 11 | 11 | [
"La",
"Mg",
"Na",
"O",
"W"
] |
mp-3183 | mp-3183 | DyBRh3 | # generated using pymatgen
data_DyBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20749300
_cell_length_b 4.20749300
_cell_length_c 4.20749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBRh3
_chemical_formula_sum 'Dy1 B1 Rh3'
_cell_volume 74.48523741
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_DyBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20749300
_cell_length_b 4.20749300
_cell_length_c 4.20749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBRh3
_chemical_formula_sum 'Dy1 B1 Rh3'
_cell_volume 74.48523741
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.1037465,
2.1037465,
2.1037465000000006
],
[
-1.2881732087212237e-16,
2.1037465,
2.1037465
],
[
2.1037465,
2.1037465,
2.5763464174424474e-16
],
[
2.1037465,
0,
2.1037465
]
] | [
[
4.207493,
0,
2.5763464174424474e-16
],
[
-2.5763464174424474e-16,
4.207493,
2.5763464174424474e-16
],
[
0,
0,
4.207493
]
] | [
66,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.79602 | 0 | 0 | 221 | 221 | [
"Dy",
"B",
"Rh"
] |
mp-13542 | mp-13542 | ZrGeTe4 | # generated using pymatgen
data_ZrGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79160057
_cell_length_b 8.79160057
_cell_length_c 11.14424700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.52351730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeTe4
_chemical_formula_sum 'Zr2 Ge2 Te8'
_cell_volume 384.02221566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34360500 0.65639500 0.72614000 1
Zr Zr1 1 0.65639500 0.34360500 0.22614000 1
Ge Ge2 1 0.22964000 0.77036000 0.53571300 1
Ge Ge3 1 0.77036000 0.22964000 0.03571300 1
Te Te4 1 0.02939200 0.97060800 0.25841100 1
Te Te5 1 0.97060800 0.02939200 0.75841100 1
Te Te6 1 0.10608900 0.89391100 0.04007900 1
Te Te7 1 0.89391100 0.10608900 0.54007900 1
Te Te8 1 0.27586900 0.72413100 0.30098000 1
Te Te9 1 0.72413100 0.27586900 0.80098000 1
Te Te10 1 0.62549100 0.37450900 0.49967700 1
Te Te11 1 0.37450900 0.62549100 0.99967700 1
| # generated using pymatgen
data_ZrGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02656400
_cell_length_b 17.11595001
_cell_length_c 11.14424700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeTe4
_chemical_formula_sum 'Zr4 Ge4 Te16'
_cell_volume 768.04443205
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.15639500 0.27386000 1.0
Zr Zr1 1 0.00000000 0.34360500 0.77386000 1.0
Zr Zr2 1 0.00000000 0.65639500 0.27386000 1.0
Zr Zr3 1 0.50000000 0.84360500 0.77386000 1.0
Ge Ge4 1 0.50000000 0.27036000 0.46428700 1.0
Ge Ge5 1 0.00000000 0.22964000 0.96428700 1.0
Ge Ge6 1 0.00000000 0.77036000 0.46428700 1.0
Ge Ge7 1 0.50000000 0.72964000 0.96428700 1.0
Te Te8 1 0.50000000 0.47060800 0.74158900 1.0
Te Te9 1 0.00000000 0.02939200 0.24158900 1.0
Te Te10 1 0.50000000 0.39391100 0.95992100 1.0
Te Te11 1 0.00000000 0.10608900 0.45992100 1.0
Te Te12 1 0.50000000 0.22413100 0.69902000 1.0
Te Te13 1 0.00000000 0.27586900 0.19902000 1.0
Te Te14 1 0.00000000 0.37450900 0.50032300 1.0
Te Te15 1 0.50000000 0.12549100 0.00032300 1.0
Te Te16 1 0.00000000 0.97060800 0.74158900 1.0
Te Te17 1 0.50000000 0.52939200 0.24158900 1.0
Te Te18 1 0.00000000 0.89391100 0.95992100 1.0
Te Te19 1 0.50000000 0.60608900 0.45992100 1.0
Te Te20 1 0.00000000 0.72413100 0.69902000 1.0
Te Te21 1 0.50000000 0.77586900 0.19902000 1.0
Te Te22 1 0.50000000 0.87450900 0.50032300 1.0
Te Te23 1 0.00000000 0.62549100 0.00032300 1.0
| [
[
2.0132820009988945,
2.676849001460762,
3.0519634834200007
],
[
-1.1522283312633498e-15,
5.881126002410085,
8.624086983420002
],
[
2.013282000998894,
4.627468244093045,
5.174129006889001
],
[
-1.0516765120842681e-15,
3.9305067597778023,
10.746252506889
... | [
[
4.026564001997791,
0,
1.1406327488593802e-15
],
[
-2.013282000998897,
8.557975003870846,
5.383302748716272e-16
],
[
0,
0,
11.144247
]
] | [
40,
40,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.789477 | 0.4213 | 0.000359 | 36 | 36 | [
"Zr",
"Ge",
"Te"
] |
mp-684668 | mp-684668 | CaC2 | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89734300
_cell_length_b 4.40723300
_cell_length_c 5.90434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca2 C4'
_cell_volume 101.41604282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.00000000 0.88665700 0.56446800 1
C C3 1 0.50000000 0.61334300 0.06446800 1
C C4 1 0.50000000 0.38665700 0.93553200 1
C C5 1 0.00000000 0.11334300 0.43553200 1
| # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89734300
_cell_length_b 4.40723300
_cell_length_c 5.90434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca2 C4'
_cell_volume 101.41604282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.00000000 0.88665700 0.56446800 1.0
C C3 1 0.50000000 0.61334300 0.06446800 1.0
C C4 1 0.50000000 0.38665700 0.93553200 1.0
C C5 1 0.00000000 0.11334300 0.43553200 1.0
| [
[
0,
0,
0
],
[
1.9486714999999997,
2.2036165,
2.9521745000000004
],
[
-2.3927785917340187e-16,
3.907703990081,
3.332816071332
],
[
1.9486714999999997,
2.7031455099189996,
0.3806415713320003
],
[
1.9486715,
1.7040874900809997,
5.523707428668... | [
[
3.897343,
0,
2.3864343150646715e-16
],
[
-2.6986518932732935e-16,
4.407233,
2.6986518932732935e-16
],
[
0,
0,
5.904349
]
] | [
20,
20,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.067261 | 2.8643 | 0.067261 | 58 | 58 | [
"Ca",
"C"
] |
mp-1206209 | mp-1206209 | TbIn5Co | # generated using pymatgen
data_TbIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59186500
_cell_length_b 4.59186500
_cell_length_c 7.50567200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbIn5Co
_chemical_formula_sum 'Tb1 In5 Co1'
_cell_volume 158.25877673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.30683000 1
In In2 1 0.00000000 0.50000000 0.69317000 1
In In3 1 0.50000000 0.00000000 0.30683000 1
In In4 1 0.50000000 0.00000000 0.69317000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_TbIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59186500
_cell_length_b 4.59186500
_cell_length_c 7.50567200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbIn5Co
_chemical_formula_sum 'Tb1 In5 Co1'
_cell_volume 158.25877673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.00000000 0.50000000 0.30683000 1.0
In In2 1 0.00000000 0.50000000 0.69317000 1.0
In In3 1 0.50000000 0.00000000 0.30683000 1.0
In In4 1 0.50000000 0.00000000 0.69317000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.4058531935916903e-16,
2.2959325,
2.30296533976
],
[
-1.4058531935916903e-16,
2.2959325,
5.20270666024
],
[
2.2959325,
0,
2.30296533976
],
[
2.2959325,
0,
5.20270666024
],
[
2.2959325,
2.2959325,
2.811706387... | [
[
4.591865,
0,
2.8117063871833806e-16
],
[
-2.8117063871833806e-16,
4.591865,
2.8117063871833806e-16
],
[
0,
0,
7.505672
]
] | [
65,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.240944 | 0 | 0.004206 | 123 | 123 | [
"Co",
"In",
"Tb"
] |
mp-27743 | mp-27743 | BiF5 | # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35329768
_cell_length_b 5.35329768
_cell_length_c 5.35329768
_cell_angle_alpha 99.52333245
_cell_angle_beta 99.52333245
_cell_angle_gamma 131.99775822
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiF5
_chemical_formula_sum 'Bi1 F5'
_cell_volume 104.15480693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
F F1 1 0.09359800 0.27543500 0.36903300 1
F F2 1 0.50000000 0.50000000 0.00000000 1
F F3 1 0.90640200 0.72456500 0.63096700 1
F F4 1 0.72456500 0.09359800 0.81816400 1
F F5 1 0.27543500 0.90640200 0.18183600 1
| # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91612400
_cell_length_b 6.91612400
_cell_length_c 4.35495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiF5
_chemical_formula_sum 'Bi2 F10'
_cell_volume 208.30961408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.77543500 0.59359800 0.50000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.22456500 0.40640200 0.50000000 1.0
F F5 1 0.09359800 0.72456500 0.00000000 1.0
F F6 1 0.90640200 0.27543500 0.00000000 1.0
F F7 1 0.27543500 0.09359800 0.00000000 1.0
F F8 1 0.50000000 0.50000000 0.00000000 1.0
F F9 1 0.72456500 0.90640200 0.00000000 1.0
F F10 1 0.59359800 0.22456500 0.50000000 1.0
F F11 1 0.40640200 0.77543500 0.50000000 1.0
| [
[
0,
0,
0
],
[
4.340127200870947,
1.8047330734748441,
6.312320956199455
],
[
1.9892078100835873,
2.2077584875898426e-16,
0.8856990079343992
],
[
1.62749622976353,
3.0857051081372178,
1.698073747774593
],
[
2.723289146968296,
4.001180464420451,
... | [
[
3.9784156201671745,
0,
1.7713980158687983
],
[
1.989207810467303,
4.890438181612062,
0.8856990081052488
],
[
0,
0,
5.353297680000001
]
] | [
83,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.129344 | 1.9043 | 0 | 87 | 87 | [
"Bi",
"F"
] |
mp-1189748 | mp-1189748 | Lu2Te3 | # generated using pymatgen
data_Lu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.24754402
_cell_length_b 13.59378715
_cell_length_c 7.41819413
_cell_angle_alpha 79.47850626
_cell_angle_beta 69.73031901
_cell_angle_gamma 30.79117474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Te3
_chemical_formula_sum 'Lu8 Te12'
_cell_volume 669.86024003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33281100 0.33281100 0.16718900 1
Lu Lu1 1 0.16718900 0.16718900 0.33281100 1
Lu Lu2 1 0.91718900 0.91718900 0.08281100 1
Lu Lu3 1 0.08281100 0.08281100 0.91718900 1
Lu Lu4 1 0.00002200 0.00002200 0.49997800 1
Lu Lu5 1 0.49997800 0.49997800 0.00002200 1
Lu Lu6 1 0.24997800 0.24997800 0.75002200 1
Lu Lu7 1 0.75002200 0.75002200 0.24997800 1
Te Te8 1 0.99692200 0.50307800 0.50307800 1
Te Te9 1 0.50307800 0.99692200 0.99692200 1
Te Te10 1 0.25307800 0.74692200 0.74692200 1
Te Te11 1 0.74692200 0.25307800 0.25307800 1
Te Te12 1 0.66616100 0.16805000 0.83280300 1
Te Te13 1 0.83280300 0.33298600 0.66616100 1
Te Te14 1 0.33298600 0.83280300 0.16805000 1
Te Te15 1 0.16805000 0.66616100 0.33298600 1
Te Te16 1 0.58383900 0.08195000 0.41719700 1
Te Te17 1 0.41719700 0.91701400 0.58383900 1
Te Te18 1 0.91701400 0.41719700 0.08195000 1
Te Te19 1 0.08195000 0.58383900 0.91701400 1
| # generated using pymatgen
data_Lu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58232400
_cell_length_b 12.10215400
_cell_length_c 25.79744001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Te3
_chemical_formula_sum 'Lu32 Te48'
_cell_volume 2679.44096167
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.16718900 1.0
Lu Lu1 1 0.25000000 0.25000000 0.33281100 1.0
Lu Lu2 1 0.00000000 0.00000000 0.08281100 1.0
Lu Lu3 1 0.50000000 0.00000000 0.41718900 1.0
Lu Lu4 1 0.25000000 0.25000000 0.49997800 1.0
Lu Lu5 1 0.25000000 0.25000000 0.00002200 1.0
Lu Lu6 1 0.50000000 0.00000000 0.25002200 1.0
Lu Lu7 1 0.00000000 0.00000000 0.24997800 1.0
Lu Lu8 1 0.25000000 0.75000000 0.66718900 1.0
Lu Lu9 1 0.25000000 0.75000000 0.83281100 1.0
Lu Lu10 1 0.00000000 0.50000000 0.58281100 1.0
Lu Lu11 1 0.50000000 0.50000000 0.91718900 1.0
Lu Lu12 1 0.25000000 0.75000000 0.99997800 1.0
Lu Lu13 1 0.25000000 0.75000000 0.50002200 1.0
Lu Lu14 1 0.50000000 0.50000000 0.75002200 1.0
Lu Lu15 1 0.00000000 0.50000000 0.74997800 1.0
Lu Lu16 1 0.75000000 0.25000000 0.66718900 1.0
Lu Lu17 1 0.75000000 0.25000000 0.83281100 1.0
Lu Lu18 1 0.50000000 0.00000000 0.58281100 1.0
Lu Lu19 1 0.00000000 0.00000000 0.91718900 1.0
Lu Lu20 1 0.75000000 0.25000000 0.99997800 1.0
Lu Lu21 1 0.75000000 0.25000000 0.50002200 1.0
Lu Lu22 1 0.00000000 0.00000000 0.75002200 1.0
Lu Lu23 1 0.50000000 0.00000000 0.74997800 1.0
Lu Lu24 1 0.75000000 0.75000000 0.16718900 1.0
Lu Lu25 1 0.75000000 0.75000000 0.33281100 1.0
Lu Lu26 1 0.50000000 0.50000000 0.08281100 1.0
Lu Lu27 1 0.00000000 0.50000000 0.41718900 1.0
Lu Lu28 1 0.75000000 0.75000000 0.49997800 1.0
Lu Lu29 1 0.75000000 0.75000000 0.00002200 1.0
Lu Lu30 1 0.00000000 0.50000000 0.25002200 1.0
Lu Lu31 1 0.50000000 0.50000000 0.24997800 1.0
Te Te32 1 0.49692200 0.75000000 0.25000000 1.0
Te Te33 1 0.00307800 0.75000000 0.25000000 1.0
Te Te34 1 0.25307800 0.00000000 0.00000000 1.0
Te Te35 1 0.74692200 0.00000000 0.00000000 1.0
Te Te36 1 0.49957350 0.24948200 0.08289450 1.0
Te Te37 1 0.00042650 0.24948200 0.41710550 1.0
Te Te38 1 0.99957350 0.75051800 0.41710550 1.0
Te Te39 1 0.50042650 0.75051800 0.08289450 1.0
Te Te40 1 0.75042650 0.00051800 0.16710550 1.0
Te Te41 1 0.74957350 0.00051800 0.33289450 1.0
Te Te42 1 0.25042650 0.99948200 0.33289450 1.0
Te Te43 1 0.24957350 0.99948200 0.16710550 1.0
Te Te44 1 0.49692200 0.25000000 0.75000000 1.0
Te Te45 1 0.00307800 0.25000000 0.75000000 1.0
Te Te46 1 0.25307800 0.50000000 0.50000000 1.0
Te Te47 1 0.74692200 0.50000000 0.50000000 1.0
Te Te48 1 0.49957350 0.74948200 0.58289450 1.0
Te Te49 1 0.00042650 0.74948200 0.91710550 1.0
Te Te50 1 0.99957350 0.25051800 0.91710550 1.0
Te Te51 1 0.50042650 0.25051800 0.58289450 1.0
Te Te52 1 0.75042650 0.50051800 0.66710550 1.0
Te Te53 1 0.74957350 0.50051800 0.83289450 1.0
Te Te54 1 0.25042650 0.49948200 0.83289450 1.0
Te Te55 1 0.24957350 0.49948200 0.66710550 1.0
Te Te56 1 0.99692200 0.75000000 0.75000000 1.0
Te Te57 1 0.50307800 0.75000000 0.75000000 1.0
Te Te58 1 0.75307800 0.00000000 0.50000000 1.0
Te Te59 1 0.24692200 0.00000000 0.50000000 1.0
Te Te60 1 0.99957350 0.24948200 0.58289450 1.0
Te Te61 1 0.50042650 0.24948200 0.91710550 1.0
Te Te62 1 0.49957350 0.75051800 0.91710550 1.0
Te Te63 1 0.00042650 0.75051800 0.58289450 1.0
Te Te64 1 0.25042650 0.00051800 0.66710550 1.0
Te Te65 1 0.24957350 0.00051800 0.83289450 1.0
Te Te66 1 0.75042650 0.99948200 0.83289450 1.0
Te Te67 1 0.74957350 0.99948200 0.66710550 1.0
Te Te68 1 0.99692200 0.25000000 0.25000000 1.0
Te Te69 1 0.50307800 0.25000000 0.25000000 1.0
Te Te70 1 0.75307800 0.50000000 0.00000000 1.0
Te Te71 1 0.24692200 0.50000000 0.00000000 1.0
Te Te72 1 0.99957350 0.74948200 0.08289450 1.0
Te Te73 1 0.50042650 0.74948200 0.41710550 1.0
Te Te74 1 0.49957350 0.25051800 0.41710550 1.0
Te Te75 1 0.00042650 0.25051800 0.08289450 1.0
Te Te76 1 0.25042650 0.50051800 0.16710550 1.0
Te Te77 1 0.24957350 0.50051800 0.33289450 1.0
Te Te78 1 0.75042650 0.49948200 0.33289450 1.0
Te Te79 1 0.74957350 0.49948200 0.16710550 1.0
| [
[
0.13947402042993343,
5.626730285439973,
7.469378467632162
],
[
-0.6134931673234694,
4.507736512140702,
3.4152193866972427
],
[
4.169815736848702,
6.19681431173748,
8.85751831233965
],
[
0.3764835938767014,
0.5594968866496353,
2.0270795404674593
],
[
... | [
[
7.2934681429816415,
0,
-1.3545946501187411
],
[
-2.7471688122562377,
6.756311198387117,
-1.3545946470741506
],
[
0,
0,
13.59378715
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.594436 | 0.5879 | 0 | 70 | 70 | [
"Lu",
"Te"
] |
mp-989644 | mp-989644 | Cs2NaCaCl6 | # generated using pymatgen
data_Cs2NaCaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74903048
_cell_length_b 7.74903048
_cell_length_c 7.74903048
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaCaCl6
_chemical_formula_sum 'Cs2 Na1 Ca1 Cl6'
_cell_volume 329.02364525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.24776400 0.75223600 0.75223600 1
Cl Cl5 1 0.24776400 0.75223600 0.24776400 1
Cl Cl6 1 0.75223600 0.24776400 0.75223600 1
Cl Cl7 1 0.75223600 0.75223600 0.24776400 1
Cl Cl8 1 0.24776400 0.24776400 0.75223600 1
Cl Cl9 1 0.75223600 0.24776400 0.24776400 1
| # generated using pymatgen
data_Cs2NaCaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95878400
_cell_length_b 10.95878400
_cell_length_c 10.95878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaCaCl6
_chemical_formula_sum 'Cs8 Na4 Ca4 Cl24'
_cell_volume 1316.09458104
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 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
Ca Ca12 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca13 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca14 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.75223600 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.74776400 1.0
Cl Cl18 1 0.00000000 0.50000000 0.25223600 1.0
Cl Cl19 1 0.75223600 0.00000000 0.00000000 1.0
Cl Cl20 1 0.74776400 0.50000000 0.00000000 1.0
Cl Cl21 1 0.00000000 0.24776400 0.00000000 1.0
Cl Cl22 1 0.00000000 0.25223600 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.24776400 1.0
Cl Cl24 1 0.00000000 0.00000000 0.75223600 1.0
Cl Cl25 1 0.75223600 0.50000000 0.50000000 1.0
Cl Cl26 1 0.74776400 0.00000000 0.50000000 1.0
Cl Cl27 1 0.00000000 0.74776400 0.50000000 1.0
Cl Cl28 1 0.50000000 0.75223600 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.24776400 1.0
Cl Cl30 1 0.50000000 0.50000000 0.75223600 1.0
Cl Cl31 1 0.25223600 0.00000000 0.50000000 1.0
Cl Cl32 1 0.24776400 0.50000000 0.50000000 1.0
Cl Cl33 1 0.50000000 0.24776400 0.50000000 1.0
Cl Cl34 1 0.50000000 0.25223600 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.74776400 1.0
Cl Cl36 1 0.50000000 0.00000000 0.25223600 1.0
Cl Cl37 1 0.25223600 0.50000000 0.00000000 1.0
Cl Cl38 1 0.24776400 0.00000000 0.00000000 1.0
Cl Cl39 1 0.50000000 0.74776400 0.00000000 1.0
| [
[
6.71085725037992,
4.745292669318552,
11.62354572
],
[
2.236952416793305,
1.581764223106185,
3.874515239999997
],
[
4.473904833586613,
3.1635284462123687,
7.749030479999998
],
[
0,
0,
0
],
[
5.6023846931911665,
1.567616923894724,
9.7036149... | [
[
6.710857250379923,
0,
3.874515239999999
],
[
2.2369524167933057,
6.327056892424735,
3.8745152400000005
],
[
0,
0,
7.749030479999998
]
] | [
55,
55,
11,
20,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.175086 | 0 | 0.071041 | 225 | 225 | [
"Cs",
"Na",
"Ca",
"Cl"
] |
mp-1209082 | mp-1209082 | RbYSeCl2O3 | # generated using pymatgen
data_RbYSeCl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67567800
_cell_length_b 7.09784334
_cell_length_c 8.95885038
_cell_angle_alpha 98.60473786
_cell_angle_beta 105.28882022
_cell_angle_gamma 88.92625932
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYSeCl2O3
_chemical_formula_sum 'Rb2 Y2 Se2 Cl4 O6'
_cell_volume 404.76855222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73476800 0.71621300 0.61479300 1
Rb Rb1 1 0.26523200 0.28378700 0.38520700 1
Y Y2 1 0.64107400 0.25288500 0.01880300 1
Y Y3 1 0.35892600 0.74711500 0.98119700 1
Se Se4 1 0.86690300 0.76053000 0.08754300 1
Se Se5 1 0.13309700 0.23947000 0.91245700 1
Cl Cl6 1 0.74324500 0.32442800 0.33203300 1
Cl Cl7 1 0.25675500 0.67557200 0.66796700 1
Cl Cl8 1 0.39100900 0.80702700 0.28703800 1
Cl Cl9 1 0.60899100 0.19297300 0.71296200 1
O O10 1 0.68072800 0.57734900 0.01581100 1
O O11 1 0.31927200 0.42265100 0.98418900 1
O O12 1 0.68294300 0.92970800 0.02732700 1
O O13 1 0.31705700 0.07029200 0.97267300 1
O O14 1 0.99718500 0.25825300 0.05065000 1
O O15 1 0.00281500 0.74174700 0.94935000 1
| # generated using pymatgen
data_RbYSeCl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67567800
_cell_length_b 7.09784334
_cell_length_c 8.95885038
_cell_angle_alpha 98.60473786
_cell_angle_beta 105.28882022
_cell_angle_gamma 88.92625932
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYSeCl2O3
_chemical_formula_sum 'Rb2 Y2 Se2 Cl4 O6'
_cell_volume 404.76855198
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73476800 0.71621300 0.61479300 1.0
Rb Rb1 1 0.26523200 0.28378700 0.38520700 1.0
Y Y2 1 0.64107400 0.25288500 0.01880300 1.0
Y Y3 1 0.35892600 0.74711500 0.98119700 1.0
Se Se4 1 0.86690300 0.76053000 0.08754300 1.0
Se Se5 1 0.13309700 0.23947000 0.91245700 1.0
Cl Cl6 1 0.74324500 0.32442800 0.33203300 1.0
Cl Cl7 1 0.25675500 0.67557200 0.66796700 1.0
Cl Cl8 1 0.39100900 0.80702700 0.28703800 1.0
Cl Cl9 1 0.60899100 0.19297300 0.71296200 1.0
O O10 1 0.68072800 0.57734900 0.01581100 1.0
O O11 1 0.31927200 0.42265100 0.98418900 1.0
O O12 1 0.68294300 0.92970800 0.02732700 1.0
O O13 1 0.31705700 0.07029200 0.97267300 1.0
O O14 1 0.99718500 0.25825300 0.05065000 1.0
O O15 1 0.00281500 0.74174700 0.94935000 1.0
| [
[
1.6646883020439354,
1.9911333057120413,
6.276089870184229
],
[
4.622321706183801,
5.02516168212053,
5.504994341205294
],
[
2.19740811919185,
5.241979229834532,
1.5936670761675726
],
[
4.089601889035886,
1.7743157579980393,
10.187417135221951
],
[
... | [
[
6.4394183325782395,
0,
1.7602750630907893
],
[
-0.1524083243505039,
7.0162949878325716,
1.061958768298733
],
[
0,
0,
8.95885038
]
] | [
37,
37,
39,
39,
34,
34,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.420771 | 4.3416 | 0 | 2 | 2 | [
"Cl",
"O",
"Rb",
"Se",
"Y"
] |
mp-1114612 | mp-1114612 | Rb2YTlBr6 | # generated using pymatgen
data_Rb2YTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47576513
_cell_length_b 8.47576513
_cell_length_c 8.47576513
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YTlBr6
_chemical_formula_sum 'Rb2 Y1 Tl1 Br6'
_cell_volume 430.54816545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.76663700 0.23336300 0.23336300 1
Br Br5 1 0.23336300 0.23336300 0.76663700 1
Br Br6 1 0.23336300 0.76663700 0.76663700 1
Br Br7 1 0.23336300 0.76663700 0.23336300 1
Br Br8 1 0.76663700 0.23336300 0.76663700 1
Br Br9 1 0.76663700 0.76663700 0.23336300 1
| # generated using pymatgen
data_Rb2YTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98654200
_cell_length_b 11.98654200
_cell_length_c 11.98654200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YTlBr6
_chemical_formula_sum 'Rb8 Y4 Tl4 Br24'
_cell_volume 1722.19266108
_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
Y Y8 1 0.00000000 0.00000000 0.00000000 1.0
Y Y9 1 0.00000000 0.50000000 0.50000000 1.0
Y Y10 1 0.50000000 0.00000000 0.50000000 1.0
Y Y11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23336300 0.00000000 1.0
Br Br17 1 0.73336300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76663700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73336300 1.0
Br Br20 1 0.00000000 0.50000000 0.26663700 1.0
Br Br21 1 0.76663700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73336300 0.50000000 1.0
Br Br23 1 0.73336300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26663700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23336300 1.0
Br Br26 1 0.00000000 0.00000000 0.76663700 1.0
Br Br27 1 0.76663700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23336300 0.50000000 1.0
Br Br29 1 0.23336300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76663700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23336300 1.0
Br Br32 1 0.50000000 0.50000000 0.76663700 1.0
Br Br33 1 0.26663700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73336300 0.00000000 1.0
Br Br35 1 0.23336300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26663700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73336300 1.0
Br Br38 1 0.50000000 0.00000000 0.26663700 1.0
Br Br39 1 0.26663700 0.50000000 0.00000000 1.0
| [
[
2.44674263969677,
1.7301083123478571,
4.237882564999999
],
[
7.340227919090314,
5.190324937043581,
12.713647694999999
],
[
0,
0,
0
],
[
4.893485279393542,
3.4602166246957196,
8.47576513
],
[
3.5887010449518875,
5.305460185013705,
6.215812... | [
[
7.340227919090314,
0,
4.2378825650000005
],
[
2.446742639696771,
6.920433249391441,
4.237882565
],
[
0,
0,
8.475765129999997
]
] | [
37,
37,
39,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.949625 | 3.8096 | 0.018376 | 225 | 225 | [
"Br",
"Rb",
"Tl",
"Y"
] |
mp-1185001 | mp-1185001 | Li2AcAl | # generated using pymatgen
data_Li2AcAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08869395
_cell_length_b 5.08869395
_cell_length_c 5.08869395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcAl
_chemical_formula_sum 'Li2 Ac1 Al1'
_cell_volume 93.17598614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2AcAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19650000
_cell_length_b 7.19650000
_cell_length_c 7.19650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcAl
_chemical_formula_sum 'Li8 Ac4 Al4'
_cell_volume 372.70394438
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac8 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac9 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac10 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac11 1 0.50000000 0.00000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.406938232784179,
3.116175908671954,
7.633040925
],
[
1.4689794109280594,
1.0387253028906505,
2.5443469749999994
],
[
2.9379588218561192,
2.0774506057813027,
5.08869395
],
[
0,
0,
0
]
] | [
[
4.40693823278418,
0,
2.5443469750000003
],
[
1.4689794109280592,
4.154901211562605,
2.5443469750000003
],
[
0,
0,
5.08869395
]
] | [
3,
3,
89,
13
] | [
1,
1,
1
] | -0.102164 | 0 | 0.020023 | 225 | 225 | [
"Ac",
"Al",
"Li"
] |
mp-1520955 | mp-1520955 | Eu2FeSnO6 | # generated using pymatgen
data_Eu2FeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67190482
_cell_length_b 5.67190482
_cell_length_c 5.67190482
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2FeSnO6
_chemical_formula_sum 'Eu2 Fe1 Sn1 O6'
_cell_volume 129.02438721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.00000000 -0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75385290 0.24614710 0.24614710 1
O O5 1 0.24614710 0.75385290 0.75385290 1
O O6 1 0.75385290 0.24614710 0.75385290 1
O O7 1 0.24614710 0.75385290 0.24614710 1
O O8 1 0.75385290 0.75385290 0.24614710 1
O O9 1 0.24614710 0.24614710 0.75385290 1
| # generated using pymatgen
data_Eu2FeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02128472
_cell_length_b 8.02128472
_cell_length_c 8.02128472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2FeSnO6
_chemical_formula_sum 'Eu8 Fe4 Sn4 O24'
_cell_volume 516.09754901
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.24614710 0.00000000 1.0
O O17 1 0.00000000 0.75385290 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25385290 1.0
O O19 1 0.00000000 0.50000000 0.74614710 1.0
O O20 1 0.75385290 0.00000000 0.00000000 1.0
O O21 1 0.74614710 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74614710 0.50000000 1.0
O O23 1 0.00000000 0.25385290 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75385290 1.0
O O25 1 0.00000000 0.00000000 0.24614710 1.0
O O26 1 0.75385290 0.50000000 0.50000000 1.0
O O27 1 0.74614710 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24614710 0.50000000 1.0
O O29 1 0.50000000 0.75385290 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75385290 1.0
O O31 1 0.50000000 0.50000000 0.24614710 1.0
O O32 1 0.25385290 0.00000000 0.50000000 1.0
O O33 1 0.24614710 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74614710 0.00000000 1.0
O O35 1 0.50000000 0.25385290 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25385290 1.0
O O37 1 0.50000000 0.00000000 0.74614710 1.0
O O38 1 0.25385290 0.50000000 0.00000000 1.0
O O39 1 0.24614710 0.00000000 0.00000000 1.0
| [
[
4.912013661967403,
3.473318169658117,
8.507857229999999
],
[
1.637337887322467,
1.157772723219371,
2.835952409999998
],
[
0,
0,
0
],
[
3.274675774644935,
2.315545446438744,
5.671904819999998
],
[
2.443389832691571,
3.491161299759284,
4.23... | [
[
4.9120136619674035,
0,
2.8359524100000004
],
[
1.6373378873224667,
4.631090892877489,
2.83595241
],
[
0,
0,
5.671904819999999
]
] | [
63,
63,
26,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.486814 | 0 | 0.073514 | 225 | 225 | [
"Eu",
"Fe",
"O",
"Sn"
] |
mp-977162 | mp-977162 | NaTl2Pb | # generated using pymatgen
data_NaTl2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56343696
_cell_length_b 5.56343696
_cell_length_c 5.56343696
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Pb
_chemical_formula_sum 'Na1 Tl2 Pb1'
_cell_volume 121.76276903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NaTl2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86788800
_cell_length_b 7.86788800
_cell_length_c 7.86788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Pb
_chemical_formula_sum 'Na4 Tl8 Pb4'
_cell_volume 487.05107652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
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 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.2120518264755136,
2.271263628023471,
5.563436960000001
],
[
4.81807773971327,
3.4068954420352062,
8.34515544
],
[
1.6060259132377586,
1.1356318140117354,
2.7817184800000017
],
[
0,
0,
0
]
] | [
[
4.818077739713269,
0,
2.7817184800000003
],
[
1.6060259132377566,
4.542527256046942,
2.78171848
],
[
0,
0,
5.563436959999999
]
] | [
11,
81,
81,
82
] | [
1,
1,
1
] | -0.075499 | 0 | 0.021132 | 225 | 225 | [
"Na",
"Pb",
"Tl"
] |
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