Unnamed: 0.1
int64 0
27.1k
| Unnamed: 0
int64 0
45.2k
| material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 689
1.73k
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 696
5.07k
|
|---|---|---|---|---|---|---|---|---|---|---|---|
8,617 | 13,805 |
mp-3927
| -0.870033 | 0.5037 |
CaAsAu
| 0 |
['Ca', 'As', 'Au']
|
# generated using pymatgen
data_CaAsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45917540
_cell_length_b 4.45917540
_cell_length_c 8.03326400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999106
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAsAu
_chemical_formula_sum 'Ca2 As2 Au2'
_cell_volume 138.33491923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.33333300 0.66666700 0.25000000 1
As As3 1 0.66666700 0.33333300 0.75000000 1
Au Au4 1 0.66666700 0.33333300 0.25000000 1
Au Au5 1 0.33333300 0.66666700 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_CaAsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45917540
_cell_length_b 4.45917540
_cell_length_c 8.03326400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAsAu
_chemical_formula_sum 'Ca2 As2 Au2'
_cell_volume 138.33490694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.33333333 0.66666667 0.25000000 1.0
As As3 1 0.66666667 0.33333333 0.75000000 1.0
Au Au4 1 0.66666667 0.33333333 0.25000000 1.0
Au Au5 1 0.33333333 0.66666667 0.75000000 1.0
|
8,618 | 3,665 |
mp-1211447
| -3.903392 | 7.4221 |
KErBeF6
| 0 |
['Be', 'Er', 'F', 'K']
|
# generated using pymatgen
data_KErBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81139300
_cell_length_b 6.42876448
_cell_length_c 7.07750702
_cell_angle_alpha 113.02579710
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErBeF6
_chemical_formula_sum 'K2 Er2 Be2 F12'
_cell_volume 243.34985943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07140900 0.20353100 1
K K1 1 0.25000000 0.92859100 0.79646900 1
Er Er2 1 0.75000000 0.38893600 0.82014100 1
Er Er3 1 0.25000000 0.61106400 0.17986000 1
Be Be4 1 0.75000000 0.76629100 0.53502900 1
Be Be5 1 0.25000000 0.23370900 0.46497100 1
F F6 1 0.96661700 0.76648300 0.40324400 1
F F7 1 0.03338300 0.23351700 0.59675600 1
F F8 1 0.46661700 0.23351700 0.59675600 1
F F9 1 0.53338300 0.76648300 0.40324400 1
F F10 1 0.75000000 0.55806100 0.59304200 1
F F11 1 0.25000000 0.44193900 0.40695800 1
F F12 1 0.99885500 0.67751400 0.96580600 1
F F13 1 0.00114500 0.32248600 0.03419400 1
F F14 1 0.49885500 0.32248600 0.03419400 1
F F15 1 0.50114500 0.67751400 0.96580600 1
F F16 1 0.75000000 0.98892800 0.73747300 1
F F17 1 0.25000000 0.01107200 0.26252700 1
| 11 | 11 |
# generated using pymatgen
data_KErBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42876448
_cell_length_b 5.81139300
_cell_length_c 7.07750702
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.02579710
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErBeF6
_chemical_formula_sum 'K2 Er2 Be2 F12'
_cell_volume 243.34985947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92859100 0.75000000 0.79646900 1.0
K K1 1 0.07140900 0.25000000 0.20353100 1.0
Er Er2 1 0.61106400 0.75000000 0.17985900 1.0
Er Er3 1 0.38893600 0.25000000 0.82014100 1.0
Be Be4 1 0.23370900 0.75000000 0.46497100 1.0
Be Be5 1 0.76629100 0.25000000 0.53502900 1.0
F F6 1 0.23351700 0.96661700 0.59675600 1.0
F F7 1 0.76648300 0.03338300 0.40324400 1.0
F F8 1 0.76648300 0.46661700 0.40324400 1.0
F F9 1 0.23351700 0.53338300 0.59675600 1.0
F F10 1 0.44193900 0.75000000 0.40695800 1.0
F F11 1 0.55806100 0.25000000 0.59304200 1.0
F F12 1 0.32248600 0.99885500 0.03419400 1.0
F F13 1 0.67751400 0.00114500 0.96580600 1.0
F F14 1 0.67751400 0.49885500 0.96580600 1.0
F F15 1 0.32248600 0.50114500 0.03419400 1.0
F F16 1 0.01107200 0.75000000 0.26252700 1.0
F F17 1 0.98892800 0.25000000 0.73747300 1.0
|
8,619 | 13,895 |
mp-755181
| -2.764025 | 1.5366 |
V4O5F7
| 0 |
['F', 'O', 'V']
|
# generated using pymatgen
data_V4O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28489945
_cell_length_b 5.34791451
_cell_length_c 9.04865404
_cell_angle_alpha 74.34584521
_cell_angle_beta 90.33467720
_cell_angle_gamma 60.45153361
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O5F7
_chemical_formula_sum 'V4 O5 F7'
_cell_volume 211.26308203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78247000 0.47369800 0.26123400 1
V V1 1 0.48772100 0.01891700 0.51162100 1
V V2 1 0.27028700 0.51953900 0.74441500 1
V V3 1 0.04594700 0.99594600 0.01570200 1
O O4 1 0.94794700 0.24458100 0.11817100 1
O O5 1 0.40319600 0.75632200 0.08592500 1
O O6 1 0.40298600 0.74379500 0.66267900 1
O O7 1 0.44208900 0.24142600 0.62325100 1
O O8 1 0.08186800 0.25579400 0.40280700 1
F F9 1 0.91357500 0.73831400 0.58384300 1
F F10 1 0.90929600 0.76011400 0.15684500 1
F F11 1 0.54421800 0.75386200 0.37553300 1
F F12 1 0.58369100 0.24648700 0.32989400 1
F F13 1 0.57666600 0.24409300 0.91767400 1
F F14 1 0.03255100 0.75753200 0.87714100 1
F F15 1 0.07549400 0.24958200 0.83326500 1
| 1 | 1 |
# generated using pymatgen
data_V4O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28489945
_cell_length_b 5.34791451
_cell_length_c 9.15742180
_cell_angle_alpha 91.87746777
_cell_angle_beta 106.45968199
_cell_angle_gamma 119.54846639
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O5F7
_chemical_formula_sum 'V4 O5 F7'
_cell_volume 211.26308191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52123600 0.26506800 0.73876600 1.0
V V1 1 0.97610000 0.46946200 0.48837900 1.0
V V2 1 0.52587200 0.73604600 0.25558500 1.0
V V3 1 0.03024500 0.98835200 0.98429800 1.0
O O4 1 0.82977600 0.63724800 0.88182900 1.0
O O5 1 0.31727100 0.15775300 0.91407500 1.0
O O6 1 0.74030700 0.59352600 0.33732100 1.0
O O7 1 0.81883800 0.13532300 0.37674900 1.0
O O8 1 0.67906100 0.34139900 0.59719300 1.0
F F9 1 0.32973200 0.67784300 0.41615700 1.0
F F10 1 0.75245100 0.08304100 0.84315500 1.0
F F11 1 0.16868500 0.87060500 0.62446700 1.0
F F12 1 0.25379700 0.42361900 0.67010600 1.0
F F13 1 0.65899200 0.83823300 0.08232600 1.0
F F14 1 0.15541000 0.36532700 0.12285900 1.0
F F15 1 0.24222900 0.91715300 0.16673500 1.0
|
8,620 | 4,591 |
mp-1112145
| -2.156871 | 4.1567 |
Cs2NaNdBr6
| 0 |
['Br', 'Cs', 'Na', 'Nd']
|
# generated using pymatgen
data_Cs2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25225575
_cell_length_b 8.25225575
_cell_length_c 8.25225575
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaNdBr6
_chemical_formula_sum 'Cs2 Na1 Nd1 Br6'
_cell_volume 397.37728558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75246700 0.24753300 0.24753300 1
Br Br5 1 0.24753300 0.24753300 0.75246700 1
Br Br6 1 0.24753300 0.75246700 0.75246700 1
Br Br7 1 0.24753300 0.75246700 0.24753300 1
Br Br8 1 0.75246700 0.24753300 0.75246700 1
Br Br9 1 0.75246700 0.75246700 0.24753300 1
| 225 | 225 |
# generated using pymatgen
data_Cs2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.67045200
_cell_length_b 11.67045200
_cell_length_c 11.67045200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaNdBr6
_chemical_formula_sum 'Cs8 Na4 Nd4 Br24'
_cell_volume 1589.50914305
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
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
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24753300 0.00000000 1.0
Br Br17 1 0.74753300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75246700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74753300 1.0
Br Br20 1 0.00000000 0.50000000 0.25246700 1.0
Br Br21 1 0.75246700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74753300 0.50000000 1.0
Br Br23 1 0.74753300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25246700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24753300 1.0
Br Br26 1 0.00000000 0.00000000 0.75246700 1.0
Br Br27 1 0.75246700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24753300 0.50000000 1.0
Br Br29 1 0.24753300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75246700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24753300 1.0
Br Br32 1 0.50000000 0.50000000 0.75246700 1.0
Br Br33 1 0.25246700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74753300 0.00000000 1.0
Br Br35 1 0.24753300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25246700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74753300 1.0
Br Br38 1 0.50000000 0.00000000 0.25246700 1.0
Br Br39 1 0.25246700 0.50000000 0.00000000 1.0
|
8,621 | 22,130 |
mp-1189793
| -0.846351 | 0 |
TiPt3
| 0.002834 |
['Pt', 'Ti']
|
# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59294796
_cell_length_b 5.59294796
_cell_length_c 9.10949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999949
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti4 Pt12'
_cell_volume 246.77805657
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.33333300 0.66666700 0.25000000 1
Ti Ti3 1 0.66666700 0.33333300 0.75000000 1
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1
Pt Pt5 1 0.50000000 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.50000000 0.50000000 1
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1
Pt Pt8 1 0.50000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.50000000 0.00000000 1
Pt Pt10 1 0.83342400 0.66684900 0.25000000 1
Pt Pt11 1 0.33315100 0.16657600 0.25000000 1
Pt Pt12 1 0.83342400 0.16657600 0.25000000 1
Pt Pt13 1 0.16657600 0.33315100 0.75000000 1
Pt Pt14 1 0.66684900 0.83342400 0.75000000 1
Pt Pt15 1 0.16657600 0.83342400 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59294796
_cell_length_b 5.59294796
_cell_length_c 9.10949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti4 Pt12'
_cell_volume 246.77805559
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.33333333 0.66666667 0.25000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.75000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt10 1 0.83342450 0.66684900 0.25000000 1.0
Pt Pt11 1 0.33315100 0.16657550 0.25000000 1.0
Pt Pt12 1 0.83342450 0.16657550 0.25000000 1.0
Pt Pt13 1 0.16657550 0.33315100 0.75000000 1.0
Pt Pt14 1 0.66684900 0.83342450 0.75000000 1.0
Pt Pt15 1 0.16657550 0.83342450 0.75000000 1.0
|
8,622 | 19,690 |
mp-1225918
| -0.558798 | 0 |
DyGa2Ni3
| 0 |
['Dy', 'Ga', 'Ni']
|
# generated using pymatgen
data_DyGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10148100
_cell_length_b 8.72622200
_cell_length_c 8.72622183
_cell_angle_alpha 59.99995690
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa2Ni3
_chemical_formula_sum 'Dy3 Ga6 Ni9'
_cell_volume 270.47283522
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.33320600 0.33331500 1
Dy Dy1 1 0.50000000 0.66668500 0.66679400 1
Dy Dy2 1 0.00000000 0.00006400 0.99993600 1
Ga Ga3 1 0.00000000 0.51501100 0.48498900 1
Ga Ga4 1 0.00000000 0.48492100 0.99997900 1
Ga Ga5 1 0.00000000 0.00002100 0.51507900 1
Ga Ga6 1 0.50000000 0.27031300 0.72968700 1
Ga Ga7 1 0.50000000 0.72920800 0.99992200 1
Ga Ga8 1 0.50000000 0.00007800 0.27079200 1
Ni Ni9 1 0.00000000 0.17585800 0.19498200 1
Ni Ni10 1 0.00000000 0.19488100 0.62921500 1
Ni Ni11 1 0.00000000 0.62911300 0.17578400 1
Ni Ni12 1 0.00000000 0.80501800 0.82414200 1
Ni Ni13 1 0.00000000 0.37078500 0.80511900 1
Ni Ni14 1 0.00000000 0.82421600 0.37088700 1
Ni Ni15 1 0.50000000 0.70430900 0.29569100 1
Ni Ni16 1 0.50000000 0.29610700 0.99989400 1
Ni Ni17 1 0.50000000 0.00010600 0.70389300 1
| 189 | 189 |
# generated using pymatgen
data_DyGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72621903
_cell_length_b 8.72621903
_cell_length_c 4.10148100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa2Ni3
_chemical_formula_sum 'Dy3 Ga6 Ni9'
_cell_volume 270.47277392
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.50000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.50000000 1.0
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.51507467 0.00000000 0.00000000 1.0
Ga Ga4 1 0.48492533 0.48492533 0.00000000 1.0
Ga Ga5 1 0.00000000 0.51507467 0.00000000 1.0
Ga Ga6 1 0.27037667 0.00000000 0.50000000 1.0
Ga Ga7 1 0.72962333 0.72962333 0.50000000 1.0
Ga Ga8 1 0.00000000 0.27037667 0.50000000 1.0
Ni Ni9 1 0.17611267 0.37122200 0.00000000 1.0
Ni Ni10 1 0.19510933 0.82388733 0.00000000 1.0
Ni Ni11 1 0.62877800 0.80489067 0.00000000 1.0
Ni Ni12 1 0.80489067 0.62877800 0.00000000 1.0
Ni Ni13 1 0.37122200 0.17611267 0.00000000 1.0
Ni Ni14 1 0.82388733 0.19510933 0.00000000 1.0
Ni Ni15 1 0.70437267 0.00000000 0.50000000 1.0
Ni Ni16 1 0.29562733 0.29562733 0.50000000 1.0
Ni Ni17 1 0.00000000 0.70437267 0.50000000 1.0
|
8,623 | 10,587 |
mp-1183804
| -0.324748 | 0 |
DyErTl2
| 0 |
['Dy', 'Er', 'Tl']
|
# generated using pymatgen
data_DyErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36796719
_cell_length_b 5.36796719
_cell_length_c 5.36796719
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyErTl2
_chemical_formula_sum 'Dy1 Er1 Tl2'
_cell_volume 109.37411697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_DyErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59145200
_cell_length_b 7.59145200
_cell_length_c 7.59145200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyErTl2
_chemical_formula_sum 'Dy4 Er4 Tl8'
_cell_volume 437.49646832
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.50000000 0.50000000 1.0
Er Er6 1 0.50000000 0.00000000 0.50000000 1.0
Er Er7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,624 | 29,417 |
mp-752933
| -1.703207 | 0 |
Cu6OF11
| 0.016511 |
['Cu', 'F', 'O']
|
# generated using pymatgen
data_Cu6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64432700
_cell_length_b 5.43483804
_cell_length_c 8.45641735
_cell_angle_alpha 87.17741839
_cell_angle_beta 88.32340664
_cell_angle_gamma 89.39394258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6OF11
_chemical_formula_sum 'Cu6 O1 F11'
_cell_volume 213.09067821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00287600 0.99910100 0.00120400 1
Cu Cu1 1 0.52295700 0.49908100 0.98143400 1
Cu Cu2 1 0.98766800 0.34253800 0.67416500 1
Cu Cu3 1 0.51162300 0.81796900 0.66943800 1
Cu Cu4 1 0.49544500 0.16879100 0.33517000 1
Cu Cu5 1 0.99882400 0.66601600 0.33070500 1
O O6 1 0.69978400 0.54154700 0.76091600 1
F F7 1 0.20238300 0.29046600 0.91510700 1
F F8 1 0.79288200 0.04762600 0.75299300 1
F F9 1 0.29968800 0.79739700 0.90695900 1
F F10 1 0.29129500 0.12362700 0.58424900 1
F F11 1 0.19496200 0.62168100 0.58066900 1
F F12 1 0.79537400 0.37489700 0.41752500 1
F F13 1 0.69667600 0.87313400 0.42674900 1
F F14 1 0.30374000 0.46151000 0.23648400 1
F F15 1 0.70200300 0.20540000 0.08992000 1
F F16 1 0.20274000 0.96053900 0.24629200 1
F F17 1 0.79907800 0.70867900 0.09002100 1
| 1 | 1 |
# generated using pymatgen
data_Cu6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64432700
_cell_length_b 5.43483804
_cell_length_c 8.45641735
_cell_angle_alpha 87.17741839
_cell_angle_beta 88.32340664
_cell_angle_gamma 89.39394258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu6OF11
_chemical_formula_sum 'Cu6 O1 F11'
_cell_volume 213.09067813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00287600 0.99910100 0.00120400 1.0
Cu Cu1 1 0.52295700 0.49908100 0.98143400 1.0
Cu Cu2 1 0.98766800 0.34253800 0.67416500 1.0
Cu Cu3 1 0.51162300 0.81796900 0.66943800 1.0
Cu Cu4 1 0.49544500 0.16879100 0.33517000 1.0
Cu Cu5 1 0.99882400 0.66601600 0.33070500 1.0
O O6 1 0.69978400 0.54154700 0.76091600 1.0
F F7 1 0.20238300 0.29046600 0.91510700 1.0
F F8 1 0.79288200 0.04762600 0.75299300 1.0
F F9 1 0.29968800 0.79739700 0.90695900 1.0
F F10 1 0.29129500 0.12362700 0.58424900 1.0
F F11 1 0.19496200 0.62168100 0.58066900 1.0
F F12 1 0.79537400 0.37489700 0.41752500 1.0
F F13 1 0.69667600 0.87313400 0.42674900 1.0
F F14 1 0.30374000 0.46151000 0.23648400 1.0
F F15 1 0.70200300 0.20540000 0.08992000 1.0
F F16 1 0.20274000 0.96053900 0.24629200 1.0
F F17 1 0.79907800 0.70867900 0.09002100 1.0
|
8,625 | 17,306 |
mp-29315
| -2.088716 | 0 |
Sc7(CCl5)2
| 0 |
['C', 'Cl', 'Sc']
|
# generated using pymatgen
data_Sc7(CCl5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69998406
_cell_length_b 9.69998406
_cell_length_c 12.02827635
_cell_angle_alpha 79.73854763
_cell_angle_beta 79.73854763
_cell_angle_gamma 20.93376981
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7(CCl5)2
_chemical_formula_sum 'Sc7 C2 Cl10'
_cell_volume 397.66637161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81744100 0.81744100 0.50633100 1
Sc Sc1 1 0.18255900 0.18255900 0.49366900 1
Sc Sc2 1 0.69986400 0.69986400 0.72065800 1
Sc Sc3 1 0.30013600 0.30013600 0.27934200 1
Sc Sc4 1 0.34222700 0.34222700 0.72783400 1
Sc Sc5 1 0.65777300 0.65777300 0.27216600 1
Sc Sc6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.26017100 0.26017100 0.62389200 1
C C8 1 0.73982900 0.73982900 0.37610800 1
Cl Cl9 1 0.45323800 0.45323800 0.87975500 1
Cl Cl10 1 0.54676200 0.54676200 0.12024500 1
Cl Cl11 1 0.78576100 0.78576100 0.86916000 1
Cl Cl12 1 0.21423900 0.21423900 0.13084000 1
Cl Cl13 1 0.12235500 0.12235500 0.86561900 1
Cl Cl14 1 0.07570800 0.07570800 0.37436000 1
Cl Cl15 1 0.92429200 0.92429200 0.62564000 1
Cl Cl16 1 0.40170400 0.40170400 0.38549300 1
Cl Cl17 1 0.59829600 0.59829600 0.61450700 1
Cl Cl18 1 0.87764500 0.87764500 0.13438100 1
| 12 | 12 |
# generated using pymatgen
data_Sc7(CCl5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.07715400
_cell_length_b 3.52433800
_cell_length_c 12.02827635
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.43702119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7(CCl5)2
_chemical_formula_sum 'Sc14 C4 Cl20'
_cell_volume 795.33274339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81744100 0.00000000 0.49366900 1.0
Sc Sc1 1 0.68255900 0.50000000 0.50633100 1.0
Sc Sc2 1 0.69986400 0.00000000 0.27934200 1.0
Sc Sc3 1 0.80013600 0.50000000 0.72065800 1.0
Sc Sc4 1 0.84222700 0.50000000 0.27216600 1.0
Sc Sc5 1 0.65777300 0.00000000 0.72783400 1.0
Sc Sc6 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc7 1 0.31744100 0.50000000 0.49366900 1.0
Sc Sc8 1 0.18255900 0.00000000 0.50633100 1.0
Sc Sc9 1 0.19986400 0.50000000 0.27934200 1.0
Sc Sc10 1 0.30013600 0.00000000 0.72065800 1.0
Sc Sc11 1 0.34222700 0.00000000 0.27216600 1.0
Sc Sc12 1 0.15777300 0.50000000 0.72783400 1.0
Sc Sc13 1 0.50000000 0.50000000 0.00000000 1.0
C C14 1 0.76017100 0.50000000 0.37610800 1.0
C C15 1 0.73982900 0.00000000 0.62389200 1.0
C C16 1 0.26017100 0.00000000 0.37610800 1.0
C C17 1 0.23982900 0.50000000 0.62389200 1.0
Cl Cl18 1 0.95323800 0.50000000 0.12024500 1.0
Cl Cl19 1 0.54676200 0.00000000 0.87975500 1.0
Cl Cl20 1 0.78576100 0.00000000 0.13084000 1.0
Cl Cl21 1 0.71423900 0.50000000 0.86916000 1.0
Cl Cl22 1 0.62235500 0.50000000 0.13438100 1.0
Cl Cl23 1 0.57570800 0.50000000 0.62564000 1.0
Cl Cl24 1 0.92429200 0.00000000 0.37436000 1.0
Cl Cl25 1 0.90170400 0.50000000 0.61450700 1.0
Cl Cl26 1 0.59829600 0.00000000 0.38549300 1.0
Cl Cl27 1 0.87764500 0.00000000 0.86561900 1.0
Cl Cl28 1 0.45323800 0.00000000 0.12024500 1.0
Cl Cl29 1 0.04676200 0.50000000 0.87975500 1.0
Cl Cl30 1 0.28576100 0.50000000 0.13084000 1.0
Cl Cl31 1 0.21423900 0.00000000 0.86916000 1.0
Cl Cl32 1 0.12235500 0.00000000 0.13438100 1.0
Cl Cl33 1 0.07570800 0.00000000 0.62564000 1.0
Cl Cl34 1 0.42429200 0.50000000 0.37436000 1.0
Cl Cl35 1 0.40170400 0.00000000 0.61450700 1.0
Cl Cl36 1 0.09829600 0.50000000 0.38549300 1.0
Cl Cl37 1 0.37764500 0.50000000 0.86561900 1.0
|
8,626 | 6,546 |
mp-1095180
| -0.92786 | 0.853 |
Ca2CdAs2
| 0 |
['As', 'Ca', 'Cd']
|
# generated using pymatgen
data_Ca2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58287429
_cell_length_b 8.58287429
_cell_length_c 7.18601100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.66691919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdAs2
_chemical_formula_sum 'Ca4 Cd2 As4'
_cell_volume 259.32733613
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30021800 0.69978200 0.93317000 1
Ca Ca1 1 0.69978200 0.30021800 0.43317000 1
Ca Ca2 1 0.46804000 0.53196000 0.27170400 1
Ca Ca3 1 0.53196000 0.46804000 0.77170400 1
Cd Cd4 1 0.09925400 0.90074600 0.10671500 1
Cd Cd5 1 0.90074600 0.09925400 0.60671500 1
As As6 1 0.06468500 0.93531500 0.48552000 1
As As7 1 0.93531500 0.06468500 0.98552000 1
As As8 1 0.31891500 0.68108500 0.49844100 1
As As9 1 0.68108500 0.31891500 0.99844100 1
| 36 | 36 |
# generated using pymatgen
data_Ca2CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34624800
_cell_length_b 16.60641601
_cell_length_c 7.18601100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdAs2
_chemical_formula_sum 'Ca8 Cd4 As8'
_cell_volume 518.65467274
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69978200 0.93317000 1.0
Ca Ca1 1 0.50000000 0.80021800 0.43317000 1.0
Ca Ca2 1 0.00000000 0.53196000 0.27170400 1.0
Ca Ca3 1 0.50000000 0.96804000 0.77170400 1.0
Ca Ca4 1 0.50000000 0.19978200 0.93317000 1.0
Ca Ca5 1 0.00000000 0.30021800 0.43317000 1.0
Ca Ca6 1 0.50000000 0.03196000 0.27170400 1.0
Ca Ca7 1 0.00000000 0.46804000 0.77170400 1.0
Cd Cd8 1 0.00000000 0.90074600 0.10671500 1.0
Cd Cd9 1 0.50000000 0.59925400 0.60671500 1.0
Cd Cd10 1 0.50000000 0.40074600 0.10671500 1.0
Cd Cd11 1 0.00000000 0.09925400 0.60671500 1.0
As As12 1 0.00000000 0.93531500 0.48552000 1.0
As As13 1 0.50000000 0.56468500 0.98552000 1.0
As As14 1 0.00000000 0.68108500 0.49844100 1.0
As As15 1 0.50000000 0.81891500 0.99844100 1.0
As As16 1 0.50000000 0.43531500 0.48552000 1.0
As As17 1 0.00000000 0.06468500 0.98552000 1.0
As As18 1 0.50000000 0.18108500 0.49844100 1.0
As As19 1 0.00000000 0.31891500 0.99844100 1.0
|
8,627 | 5,616 |
mp-1185238
| -0.534169 | 0 |
LiTiPd2
| 0 |
['Li', 'Pd', 'Ti']
|
# generated using pymatgen
data_LiTiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36183061
_cell_length_b 4.36183061
_cell_length_c 4.36183061
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiPd2
_chemical_formula_sum 'Li1 Ti1 Pd2'
_cell_volume 58.68017343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_LiTiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16856001
_cell_length_b 6.16856001
_cell_length_c 6.16856001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiPd2
_chemical_formula_sum 'Li4 Ti4 Pd8'
_cell_volume 234.72069435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 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
|
8,628 | 15,880 |
mp-568782
| -0.635029 | 0 |
Dy(PPt4)2
| 0 |
['Dy', 'P', 'Pt']
|
# generated using pymatgen
data_Dy(PPt4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34040367
_cell_length_b 6.34040367
_cell_length_c 9.40935155
_cell_angle_alpha 54.83658748
_cell_angle_beta 54.83658748
_cell_angle_gamma 37.34576269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(PPt4)2
_chemical_formula_sum 'Dy1 P2 Pt8'
_cell_volume 182.19510705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
P P1 1 0.05836400 0.05836400 0.70944000 1
P P2 1 0.94163600 0.94163600 0.29056000 1
Pt Pt3 1 0.22363000 0.22363000 0.41370700 1
Pt Pt4 1 0.82301100 0.82301100 0.84413300 1
Pt Pt5 1 0.17698900 0.17698900 0.15586700 1
Pt Pt6 1 0.16633100 0.16633100 0.84790100 1
Pt Pt7 1 0.47496100 0.47496100 0.86890300 1
Pt Pt8 1 0.52503900 0.52503900 0.13109700 1
Pt Pt9 1 0.77637000 0.77637000 0.58629300 1
Pt Pt10 1 0.83366900 0.83366900 0.15209900 1
| 12 | 12 |
# generated using pymatgen
data_Dy(PPt4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01331400
_cell_length_b 4.05994600
_cell_length_c 9.40935155
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.43850540
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(PPt4)2
_chemical_formula_sum 'Dy2 P4 Pt16'
_cell_volume 364.39021419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
P P2 1 0.55836400 0.50000000 0.29056000 1.0
P P3 1 0.44163600 0.50000000 0.70944000 1.0
P P4 1 0.05836400 0.00000000 0.29056000 1.0
P P5 1 0.94163600 0.00000000 0.70944000 1.0
Pt Pt6 1 0.72363000 0.50000000 0.58629300 1.0
Pt Pt7 1 0.32301100 0.50000000 0.15586700 1.0
Pt Pt8 1 0.67698900 0.50000000 0.84413300 1.0
Pt Pt9 1 0.16633100 0.00000000 0.15209900 1.0
Pt Pt10 1 0.47496100 0.00000000 0.13109700 1.0
Pt Pt11 1 0.52503900 0.00000000 0.86890300 1.0
Pt Pt12 1 0.27637000 0.50000000 0.41370700 1.0
Pt Pt13 1 0.83366900 0.00000000 0.84790100 1.0
Pt Pt14 1 0.22363000 0.00000000 0.58629300 1.0
Pt Pt15 1 0.82301100 0.00000000 0.15586700 1.0
Pt Pt16 1 0.17698900 0.00000000 0.84413300 1.0
Pt Pt17 1 0.66633100 0.50000000 0.15209900 1.0
Pt Pt18 1 0.97496100 0.50000000 0.13109700 1.0
Pt Pt19 1 0.02503900 0.50000000 0.86890300 1.0
Pt Pt20 1 0.77637000 0.00000000 0.41370700 1.0
Pt Pt21 1 0.33366900 0.50000000 0.84790100 1.0
|
8,629 | 35,325 |
mp-20247
| -0.292039 | 0 |
Dy(Fe2Ge)2
| 0.034241 |
['Dy', 'Fe', 'Ge']
|
# generated using pymatgen
data_Dy(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26243000
_cell_length_b 7.26243000
_cell_length_c 3.86435300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Fe2Ge)2
_chemical_formula_sum 'Dy2 Fe8 Ge4'
_cell_volume 203.81714329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.85610900 0.40882200 0.50000000 1
Fe Fe3 1 0.90882200 0.64389100 0.00000000 1
Fe Fe4 1 0.35610900 0.09117800 0.00000000 1
Fe Fe5 1 0.59117800 0.14389100 0.50000000 1
Fe Fe6 1 0.40882200 0.85610900 0.50000000 1
Fe Fe7 1 0.09117800 0.35610900 0.00000000 1
Fe Fe8 1 0.14389100 0.59117800 0.50000000 1
Fe Fe9 1 0.64389100 0.90882200 0.00000000 1
Ge Ge10 1 0.71498000 0.71498000 0.50000000 1
Ge Ge11 1 0.28502000 0.28502000 0.50000000 1
Ge Ge12 1 0.78502000 0.21498000 0.00000000 1
Ge Ge13 1 0.21498000 0.78502000 0.00000000 1
| 136 | 136 |
# generated using pymatgen
data_Dy(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26243000
_cell_length_b 7.26243000
_cell_length_c 3.86435300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Fe2Ge)2
_chemical_formula_sum 'Dy2 Fe8 Ge4'
_cell_volume 203.81714329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.40882200 0.85610900 0.50000000 1.0
Fe Fe3 1 0.64389100 0.90882200 0.00000000 1.0
Fe Fe4 1 0.09117800 0.35610900 0.00000000 1.0
Fe Fe5 1 0.14389100 0.59117800 0.50000000 1.0
Fe Fe6 1 0.85610900 0.40882200 0.50000000 1.0
Fe Fe7 1 0.35610900 0.09117800 0.00000000 1.0
Fe Fe8 1 0.59117800 0.14389100 0.50000000 1.0
Fe Fe9 1 0.90882200 0.64389100 0.00000000 1.0
Ge Ge10 1 0.71498000 0.71498000 0.50000000 1.0
Ge Ge11 1 0.28502000 0.28502000 0.50000000 1.0
Ge Ge12 1 0.21498000 0.78502000 0.00000000 1.0
Ge Ge13 1 0.78502000 0.21498000 0.00000000 1.0
|
8,630 | 30,073 |
mp-1183571
| -1.051098 | 0 |
CaYPt2
| 0.018792 |
['Ca', 'Pt', 'Y']
|
# generated using pymatgen
data_CaYPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93812405
_cell_length_b 4.93812405
_cell_length_c 4.93812405
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYPt2
_chemical_formula_sum 'Ca1 Y1 Pt2'
_cell_volume 85.14732098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_CaYPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98356200
_cell_length_b 6.98356200
_cell_length_c 6.98356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYPt2
_chemical_formula_sum 'Ca4 Y4 Pt8'
_cell_volume 340.58928454
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
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
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,631 | 19,505 |
mp-1018104
| -0.117656 | 0 |
Zr2Cd
| 0 |
['Zr', 'Cd']
|
# generated using pymatgen
data_Zr2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26467139
_cell_length_b 7.26467139
_cell_length_c 7.26467139
_cell_angle_alpha 155.14249414
_cell_angle_beta 155.14249414
_cell_angle_gamma 35.44109876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Cd
_chemical_formula_sum 'Zr2 Cd1'
_cell_volume 67.66809248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66819000 0.66819000 0.00000000 1
Zr Zr1 1 0.33181000 0.33181000 0.00000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Zr2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12708400
_cell_length_b 3.12708400
_cell_length_c 13.83996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Cd
_chemical_formula_sum 'Zr4 Cd2'
_cell_volume 135.33618506
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83181000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.66819000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.33181000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.16819000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.50000000 1.0
|
8,632 | 16,115 |
mp-1188215
| -0.479978 | 0 |
Nb5Ge3
| 0 |
['Ge', 'Nb']
|
# generated using pymatgen
data_Nb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73465000
_cell_length_b 6.73465000
_cell_length_c 7.67939625
_cell_angle_alpha 116.00746509
_cell_angle_beta 116.00746509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ge3
_chemical_formula_sum 'Nb10 Ge6'
_cell_volume 273.24717650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.00000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.98853200 0.81590700 0.30443800 1
Nb Nb3 1 0.31590700 0.48853200 0.30443800 1
Nb Nb4 1 0.81590700 0.31590700 0.30443800 1
Nb Nb5 1 0.48853200 0.98853200 0.30443800 1
Nb Nb6 1 0.01146800 0.18409300 0.69556200 1
Nb Nb7 1 0.68409300 0.51146800 0.69556200 1
Nb Nb8 1 0.18409300 0.68409300 0.69556200 1
Nb Nb9 1 0.51146800 0.01146800 0.69556200 1
Ge Ge10 1 0.75000000 0.75000000 0.50000000 1
Ge Ge11 1 0.25000000 0.25000000 0.50000000 1
Ge Ge12 1 0.63463400 0.86536600 0.00000000 1
Ge Ge13 1 0.36536600 0.13463400 0.00000000 1
Ge Ge14 1 0.86536600 0.36536600 0.00000000 1
Ge Ge15 1 0.13463400 0.63463400 0.00000000 1
| 140 | 140 |
# generated using pymatgen
data_Nb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73465000
_cell_length_b 6.73465000
_cell_length_c 12.04912801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ge3
_chemical_formula_sum 'Nb20 Ge12'
_cell_volume 546.49435327
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.83631250 0.66368750 0.15221900 1.0
Nb Nb3 1 0.16368750 0.33631250 0.15221900 1.0
Nb Nb4 1 0.66368750 0.16368750 0.15221900 1.0
Nb Nb5 1 0.33631250 0.83631250 0.15221900 1.0
Nb Nb6 1 0.66368750 0.83631250 0.34778100 1.0
Nb Nb7 1 0.33631250 0.16368750 0.34778100 1.0
Nb Nb8 1 0.83631250 0.33631250 0.34778100 1.0
Nb Nb9 1 0.16368750 0.66368750 0.34778100 1.0
Nb Nb10 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.33631250 0.16368750 0.65221900 1.0
Nb Nb13 1 0.66368750 0.83631250 0.65221900 1.0
Nb Nb14 1 0.16368750 0.66368750 0.65221900 1.0
Nb Nb15 1 0.83631250 0.33631250 0.65221900 1.0
Nb Nb16 1 0.16368750 0.33631250 0.84778100 1.0
Nb Nb17 1 0.83631250 0.66368750 0.84778100 1.0
Nb Nb18 1 0.33631250 0.83631250 0.84778100 1.0
Nb Nb19 1 0.66368750 0.16368750 0.84778100 1.0
Ge Ge20 1 0.50000000 0.50000000 0.25000000 1.0
Ge Ge21 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge22 1 0.63463400 0.86536600 0.00000000 1.0
Ge Ge23 1 0.36536600 0.13463400 0.00000000 1.0
Ge Ge24 1 0.86536600 0.36536600 0.00000000 1.0
Ge Ge25 1 0.13463400 0.63463400 0.00000000 1.0
Ge Ge26 1 0.00000000 0.00000000 0.75000000 1.0
Ge Ge27 1 0.50000000 0.50000000 0.75000000 1.0
Ge Ge28 1 0.13463400 0.36536600 0.50000000 1.0
Ge Ge29 1 0.86536600 0.63463400 0.50000000 1.0
Ge Ge30 1 0.36536600 0.86536600 0.50000000 1.0
Ge Ge31 1 0.63463400 0.13463400 0.50000000 1.0
|
8,633 | 23,938 |
mp-830
| -0.651525 | 1.9046 |
GaN
| 0.005292 |
['Ga', 'N']
|
# generated using pymatgen
data_GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21420761
_cell_length_b 3.21420761
_cell_length_c 3.21420761
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga1 N1'
_cell_volume 23.48046962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
N N1 1 0.25000000 0.25000000 0.25000000 1
| 216 | 216 |
# generated using pymatgen
data_GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54557599
_cell_length_b 4.54557599
_cell_length_c 4.54557599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga4 N4'
_cell_volume 93.92187814
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.75000000 0.25000000 0.25000000 1.0
N N5 1 0.75000000 0.75000000 0.75000000 1.0
N N6 1 0.25000000 0.25000000 0.75000000 1.0
N N7 1 0.25000000 0.75000000 0.25000000 1.0
|
8,634 | 1,326 |
mp-25410
| -2.627418 | 0.8695 |
LiMnPO4F
| 0 |
['F', 'Li', 'Mn', 'O', 'P']
|
# generated using pymatgen
data_LiMnPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17798153
_cell_length_b 5.32406816
_cell_length_c 7.38699971
_cell_angle_alpha 108.42485369
_cell_angle_beta 104.48099720
_cell_angle_gamma 97.99152953
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnPO4F
_chemical_formula_sum 'Li2 Mn2 P2 O8 F2'
_cell_volume 181.72009928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91100100 0.56433400 0.18742400 1
Li Li1 1 0.08899900 0.43566600 0.81257600 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.45107500 0.11843300 0.76649900 1
P P5 1 0.54892500 0.88156700 0.23350100 1
O O6 1 0.70694500 0.83508100 0.07606400 1
O O7 1 0.63893100 0.68055600 0.33714300 1
O O8 1 0.36106900 0.31944400 0.66285700 1
O O9 1 0.62979700 0.17640000 0.37995900 1
O O10 1 0.29305500 0.16491900 0.92393600 1
O O11 1 0.37020300 0.82360000 0.62004100 1
O O12 1 0.23270800 0.78254700 0.11731000 1
O O13 1 0.76729200 0.21745300 0.88269000 1
F F14 1 0.11814000 0.33998200 0.26839800 1
F F15 1 0.88186000 0.66001800 0.73160200 1
| 2 | 2 |
# generated using pymatgen
data_LiMnPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17798153
_cell_length_b 5.32406816
_cell_length_c 7.38699971
_cell_angle_alpha 108.42485369
_cell_angle_beta 104.48099720
_cell_angle_gamma 97.99152953
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnPO4F
_chemical_formula_sum 'Li2 Mn2 P2 O8 F2'
_cell_volume 181.72009923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91100100 0.56433400 0.18742400 1.0
Li Li1 1 0.08899900 0.43566600 0.81257600 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.45107500 0.11843300 0.76649900 1.0
P P5 1 0.54892500 0.88156700 0.23350100 1.0
O O6 1 0.70694500 0.83508100 0.07606400 1.0
O O7 1 0.63893100 0.68055600 0.33714300 1.0
O O8 1 0.36106900 0.31944400 0.66285700 1.0
O O9 1 0.62979700 0.17640000 0.37995900 1.0
O O10 1 0.29305500 0.16491900 0.92393600 1.0
O O11 1 0.37020300 0.82360000 0.62004100 1.0
O O12 1 0.23270800 0.78254700 0.11731000 1.0
O O13 1 0.76729200 0.21745300 0.88269000 1.0
F F14 1 0.11814000 0.33998200 0.26839800 1.0
F F15 1 0.88186000 0.66001800 0.73160200 1.0
|
8,635 | 27,414 |
mp-754324
| -2.460548 | 2.0093 |
Li4V3CrO8
| 0.011944 |
['Cr', 'Li', 'O', 'V']
|
# generated using pymatgen
data_Li4V3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18463740
_cell_length_b 5.94699905
_cell_length_c 5.94836902
_cell_angle_alpha 119.98527032
_cell_angle_beta 90.01292192
_cell_angle_gamma 73.34443582
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3CrO8
_chemical_formula_sum 'Li4 V3 Cr1 O8'
_cell_volume 149.91569113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00114400 0.99614400 0.49764900 1
Li Li1 1 0.99884500 0.00387300 0.00235400 1
Li Li2 1 0.99980700 0.50006400 0.49487100 1
Li Li3 1 0.00020100 0.49989600 0.00510800 1
V V4 1 0.50000500 0.00003000 0.75002800 1
V V5 1 0.50001500 0.00004400 0.25001600 1
V V6 1 0.50001800 0.49996900 0.74998000 1
Cr Cr7 1 0.50004600 0.49979800 0.24986900 1
O O8 1 0.27320800 0.24226700 0.62077500 1
O O9 1 0.73053100 0.25622700 0.88077100 1
O O10 1 0.27000800 0.24569300 0.12420800 1
O O11 1 0.73100700 0.25932600 0.37872100 1
O O12 1 0.26942300 0.74384000 0.61929500 1
O O13 1 0.72681200 0.75772300 0.87922800 1
O O14 1 0.26892900 0.74073700 0.12130200 1
O O15 1 0.73000200 0.75436800 0.37582600 1
| 12 | 12 |
# generated using pymatgen
data_Li4V3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30203381
_cell_length_b 5.94836902
_cell_length_c 5.18463740
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.31601214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3CrO8
_chemical_formula_sum 'Li8 V6 Cr2 O16'
_cell_volume 299.83142660
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74817300 0.00000000 0.99890200 1.0
Li Li1 1 0.25182700 0.00000000 0.00109800 1.0
Li Li2 1 0.50000000 0.24486900 0.00000000 1.0
Li Li3 1 0.50000000 0.75513100 0.00000000 1.0
Li Li4 1 0.24817300 0.50000000 0.99890200 1.0
Li Li5 1 0.75182700 0.50000000 0.00109800 1.0
Li Li6 1 0.00000000 0.74486900 0.00000000 1.0
Li Li7 1 0.00000000 0.25513100 0.00000000 1.0
V V8 1 0.25000000 0.75000000 0.50000000 1.0
V V9 1 0.25000000 0.25000000 0.50000000 1.0
V V10 1 0.50000000 0.50000000 0.50000000 1.0
V V11 1 0.75000000 0.25000000 0.50000000 1.0
V V12 1 0.75000000 0.75000000 0.50000000 1.0
V V13 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.37123450 0.50000000 0.72683800 1.0
O O17 1 0.37821450 0.75268750 0.26951500 1.0
O O18 1 0.37294750 0.00000000 0.73003800 1.0
O O19 1 0.37821450 0.24731250 0.26951500 1.0
O O20 1 0.62178550 0.24731250 0.73048500 1.0
O O21 1 0.62876550 0.50000000 0.27316200 1.0
O O22 1 0.62178550 0.75268750 0.73048500 1.0
O O23 1 0.62705250 0.00000000 0.26996200 1.0
O O24 1 0.87123450 0.00000000 0.72683800 1.0
O O25 1 0.87821450 0.25268750 0.26951500 1.0
O O26 1 0.87294750 0.50000000 0.73003800 1.0
O O27 1 0.87821450 0.74731250 0.26951500 1.0
O O28 1 0.12178550 0.74731250 0.73048500 1.0
O O29 1 0.12876550 0.00000000 0.27316200 1.0
O O30 1 0.12178550 0.25268750 0.73048500 1.0
O O31 1 0.12705250 0.50000000 0.26996200 1.0
|
8,636 | 15,539 |
mp-1079701
| -0.160027 | 0 |
UCoC2
| 0 |
['C', 'Co', 'U']
|
# generated using pymatgen
data_UCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47635000
_cell_length_b 3.47635000
_cell_length_c 7.26855600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoC2
_chemical_formula_sum 'U2 Co2 C4'
_cell_volume 87.84056702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.31936500 1
U U1 1 0.50000000 0.00000000 0.68063500 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.00000000 0.50000000 0.84280500 1
C C5 1 0.50000000 0.00000000 0.15719500 1
C C6 1 0.00000000 0.50000000 0.64095000 1
C C7 1 0.50000000 0.00000000 0.35905000 1
| 129 | 129 |
# generated using pymatgen
data_UCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47635000
_cell_length_b 3.47635000
_cell_length_c 7.26855600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoC2
_chemical_formula_sum 'U2 Co2 C4'
_cell_volume 87.84056702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.31936500 1.0
U U1 1 0.50000000 0.00000000 0.68063500 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.84280500 1.0
C C5 1 0.50000000 0.00000000 0.15719500 1.0
C C6 1 0.00000000 0.50000000 0.64095000 1.0
C C7 1 0.50000000 0.00000000 0.35905000 1.0
|
8,637 | 3,273 |
mp-21066
| -0.768554 | 0 |
TaMnP
| 0 |
['Mn', 'P', 'Ta']
|
# generated using pymatgen
data_TaMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66707900
_cell_length_b 6.07465933
_cell_length_c 6.99418338
_cell_angle_alpha 89.96239028
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnP
_chemical_formula_sum 'Ta4 Mn4 P4'
_cell_volume 155.80418340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.97743800 0.82184400 1
Ta Ta1 1 0.25000000 0.52255200 0.32208000 1
Ta Ta2 1 0.25000000 0.02254800 0.17810600 1
Ta Ta3 1 0.75000000 0.47745300 0.67795600 1
Mn Mn4 1 0.75000000 0.34819500 0.05986500 1
Mn Mn5 1 0.25000000 0.65183400 0.94018200 1
Mn Mn6 1 0.75000000 0.84807200 0.44015600 1
Mn Mn7 1 0.25000000 0.15193300 0.55977700 1
P P8 1 0.25000000 0.78095300 0.62246300 1
P P9 1 0.75000000 0.21900900 0.37754700 1
P P10 1 0.25000000 0.28081700 0.87739000 1
P P11 1 0.75000000 0.71919500 0.12263500 1
| 62 | 62 |
# generated using pymatgen
data_TaMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66707900
_cell_length_b 6.07465933
_cell_length_c 6.99418338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnP
_chemical_formula_sum 'Ta4 Mn4 P4'
_cell_volume 155.80421711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.47744300 0.17805600 1.0
Ta Ta1 1 0.25000000 0.02255700 0.67805600 1.0
Ta Ta2 1 0.25000000 0.52255700 0.82194400 1.0
Ta Ta3 1 0.75000000 0.97744300 0.32194400 1.0
Mn Mn4 1 0.75000000 0.84820000 0.94003500 1.0
Mn Mn5 1 0.25000000 0.15180000 0.05996500 1.0
Mn Mn6 1 0.75000000 0.34820000 0.55996500 1.0
Mn Mn7 1 0.25000000 0.65180000 0.44003500 1.0
P P8 1 0.25000000 0.28095800 0.37743700 1.0
P P9 1 0.75000000 0.71904200 0.62256300 1.0
P P10 1 0.25000000 0.78095800 0.12256300 1.0
P P11 1 0.75000000 0.21904200 0.87743700 1.0
|
8,638 | 29,341 |
mp-23963
| -0.897659 | 3.2505 |
HIO3
| 0.016353 |
['H', 'I', 'O']
|
# generated using pymatgen
data_HIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71643700
_cell_length_b 5.89039600
_cell_length_c 8.00416000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HIO3
_chemical_formula_sum 'H4 I4 O12'
_cell_volume 269.51669696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.26965000 0.67900500 0.64033000 1
H H1 1 0.76965000 0.82099500 0.35967000 1
H H2 1 0.73035000 0.17900500 0.85967000 1
H H3 1 0.23035000 0.32099500 0.14033000 1
I I4 1 0.30323100 0.09295400 0.65580700 1
I I5 1 0.80323100 0.40704600 0.34419300 1
I I6 1 0.69676900 0.59295400 0.84419300 1
I I7 1 0.19676900 0.90704600 0.15580700 1
O O8 1 0.93210500 0.02161400 0.25840300 1
O O9 1 0.43210500 0.47838600 0.74159700 1
O O10 1 0.06789500 0.52161400 0.24159700 1
O O11 1 0.56789500 0.97838600 0.75840300 1
O O12 1 0.32725000 0.19570200 0.08865600 1
O O13 1 0.82725000 0.30429800 0.91134400 1
O O14 1 0.67275000 0.69570200 0.41134400 1
O O15 1 0.17275000 0.80429800 0.58865600 1
O O16 1 0.08608400 0.83988500 0.95033800 1
O O17 1 0.58608400 0.66011500 0.04966200 1
O O18 1 0.91391600 0.33988500 0.54966200 1
O O19 1 0.41391600 0.16011500 0.45033800 1
| 19 | 19 |
# generated using pymatgen
data_HIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71643700
_cell_length_b 5.89039600
_cell_length_c 8.00416000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HIO3
_chemical_formula_sum 'H4 I4 O12'
_cell_volume 269.51669696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.26965000 0.67900500 0.64033000 1.0
H H1 1 0.76965000 0.82099500 0.35967000 1.0
H H2 1 0.73035000 0.17900500 0.85967000 1.0
H H3 1 0.23035000 0.32099500 0.14033000 1.0
I I4 1 0.30323100 0.09295400 0.65580700 1.0
I I5 1 0.80323100 0.40704600 0.34419300 1.0
I I6 1 0.69676900 0.59295400 0.84419300 1.0
I I7 1 0.19676900 0.90704600 0.15580700 1.0
O O8 1 0.93210500 0.02161400 0.25840300 1.0
O O9 1 0.43210500 0.47838600 0.74159700 1.0
O O10 1 0.06789500 0.52161400 0.24159700 1.0
O O11 1 0.56789500 0.97838600 0.75840300 1.0
O O12 1 0.32725000 0.19570200 0.08865600 1.0
O O13 1 0.82725000 0.30429800 0.91134400 1.0
O O14 1 0.67275000 0.69570200 0.41134400 1.0
O O15 1 0.17275000 0.80429800 0.58865600 1.0
O O16 1 0.08608400 0.83988500 0.95033800 1.0
O O17 1 0.58608400 0.66011500 0.04966200 1.0
O O18 1 0.91391600 0.33988500 0.54966200 1.0
O O19 1 0.41391600 0.16011500 0.45033800 1.0
|
8,639 | 42,385 |
mp-754171
| -1.096416 | 1.2526 |
CsRbO
| 0.064374 |
['Cs', 'O', 'Rb']
|
# generated using pymatgen
data_CsRbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04008400
_cell_length_b 7.15408300
_cell_length_c 9.95291300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbO
_chemical_formula_sum 'Cs4 Rb4 O4'
_cell_volume 358.87396823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10954000 0.61650900 1
Cs Cs1 1 0.75000000 0.39046000 0.11650900 1
Cs Cs2 1 0.25000000 0.60954000 0.88349100 1
Cs Cs3 1 0.75000000 0.89046000 0.38349100 1
Rb Rb4 1 0.75000000 0.01324700 0.87453100 1
Rb Rb5 1 0.25000000 0.48675300 0.37453100 1
Rb Rb6 1 0.75000000 0.51324700 0.62546900 1
Rb Rb7 1 0.25000000 0.98675300 0.12546900 1
O O8 1 0.75000000 0.28463600 0.40645600 1
O O9 1 0.25000000 0.21536400 0.90645600 1
O O10 1 0.75000000 0.78463600 0.09354400 1
O O11 1 0.25000000 0.71536400 0.59354400 1
| 62 | 62 |
# generated using pymatgen
data_CsRbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04008400
_cell_length_b 7.15408300
_cell_length_c 9.95291300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbO
_chemical_formula_sum 'Cs4 Rb4 O4'
_cell_volume 358.87396823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60954000 0.11650900 1.0
Cs Cs1 1 0.75000000 0.89046000 0.61650900 1.0
Cs Cs2 1 0.25000000 0.10954000 0.38349100 1.0
Cs Cs3 1 0.75000000 0.39046000 0.88349100 1.0
Rb Rb4 1 0.75000000 0.51324700 0.37453100 1.0
Rb Rb5 1 0.25000000 0.98675300 0.87453100 1.0
Rb Rb6 1 0.75000000 0.01324700 0.12546900 1.0
Rb Rb7 1 0.25000000 0.48675300 0.62546900 1.0
O O8 1 0.75000000 0.78463600 0.90645600 1.0
O O9 1 0.25000000 0.71536400 0.40645600 1.0
O O10 1 0.75000000 0.28463600 0.59354400 1.0
O O11 1 0.25000000 0.21536400 0.09354400 1.0
|
8,640 | 41,191 |
mp-1216856
| -0.430193 | 0 |
TiMn2VAs4
| 0.059672 |
['As', 'Mn', 'Ti', 'V']
|
# generated using pymatgen
data_TiMn2VAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60697700
_cell_length_b 5.80905600
_cell_length_c 6.39980867
_cell_angle_alpha 89.78354925
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2VAs4
_chemical_formula_sum 'Ti1 Mn2 V1 As4'
_cell_volume 134.09507496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.00000000 0.50000000 1
As As4 1 0.50000000 0.75869800 0.82661200 1
As As5 1 0.00000000 0.75187500 0.33338500 1
As As6 1 0.00000000 0.24812500 0.66661500 1
As As7 1 0.50000000 0.24130200 0.17338800 1
| 10 | 10 |
# generated using pymatgen
data_TiMn2VAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80905600
_cell_length_b 3.60697700
_cell_length_c 6.39980867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21645075
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2VAs4
_chemical_formula_sum 'Ti1 Mn2 V1 As4'
_cell_volume 134.09507501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.00000000 0.50000000 0.50000000 1.0
As As4 1 0.24130200 0.50000000 0.82661200 1.0
As As5 1 0.24812500 0.00000000 0.33338500 1.0
As As6 1 0.75187500 0.00000000 0.66661500 1.0
As As7 1 0.75869800 0.50000000 0.17338800 1.0
|
8,641 | 19,162 |
mp-1207753
| -0.706117 | 0 |
Y5BiPd2
| 0 |
['Bi', 'Pd', 'Y']
|
# generated using pymatgen
data_Y5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88538415
_cell_length_b 8.88538415
_cell_length_c 8.88538415
_cell_angle_alpha 127.61726333
_cell_angle_beta 127.61726333
_cell_angle_gamma 77.24587176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5BiPd2
_chemical_formula_sum 'Y10 Bi2 Pd4'
_cell_volume 427.06805436
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Y Y2 1 0.79502100 0.29502100 0.80833000 1
Y Y3 1 0.20497900 0.70497900 0.19167000 1
Y Y4 1 0.48669000 0.98669000 0.19167000 1
Y Y5 1 0.29502100 0.48669000 0.50000000 1
Y Y6 1 0.01331000 0.20497900 0.50000000 1
Y Y7 1 0.51331000 0.01331000 0.80833000 1
Y Y8 1 0.70497900 0.51331000 0.50000000 1
Y Y9 1 0.98669000 0.79502100 0.50000000 1
Bi Bi10 1 0.25000000 0.25000000 0.00000000 1
Bi Bi11 1 0.75000000 0.75000000 0.00000000 1
Pd Pd12 1 0.13753000 0.63753000 0.77506000 1
Pd Pd13 1 0.86247000 0.36247000 0.22494000 1
Pd Pd14 1 0.63753000 0.86247000 0.50000000 1
Pd Pd15 1 0.36247000 0.13753000 0.50000000 1
| 140 | 140 |
# generated using pymatgen
data_Y5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84349600
_cell_length_b 7.84349600
_cell_length_c 13.88378000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5BiPd2
_chemical_formula_sum 'Y20 Bi4 Pd8'
_cell_volume 854.13610824
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.65416500 0.15416500 0.35914400 1.0
Y Y3 1 0.84583500 0.34583500 0.14085600 1.0
Y Y4 1 0.34583500 0.84583500 0.35914400 1.0
Y Y5 1 0.15416500 0.34583500 0.35914400 1.0
Y Y6 1 0.65416500 0.84583500 0.14085600 1.0
Y Y7 1 0.15416500 0.65416500 0.14085600 1.0
Y Y8 1 0.34583500 0.15416500 0.14085600 1.0
Y Y9 1 0.84583500 0.65416500 0.35914400 1.0
Y Y10 1 0.50000000 0.50000000 0.00000000 1.0
Y Y11 1 0.00000000 0.00000000 0.00000000 1.0
Y Y12 1 0.15416500 0.65416500 0.85914400 1.0
Y Y13 1 0.34583500 0.84583500 0.64085600 1.0
Y Y14 1 0.84583500 0.34583500 0.85914400 1.0
Y Y15 1 0.65416500 0.84583500 0.85914400 1.0
Y Y16 1 0.15416500 0.34583500 0.64085600 1.0
Y Y17 1 0.65416500 0.15416500 0.64085600 1.0
Y Y18 1 0.84583500 0.65416500 0.64085600 1.0
Y Y19 1 0.34583500 0.15416500 0.85914400 1.0
Bi Bi20 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi21 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi22 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi23 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd24 1 0.13753000 0.63753000 0.50000000 1.0
Pd Pd25 1 0.86247000 0.36247000 0.50000000 1.0
Pd Pd26 1 0.63753000 0.86247000 0.50000000 1.0
Pd Pd27 1 0.36247000 0.13753000 0.50000000 1.0
Pd Pd28 1 0.63753000 0.13753000 0.00000000 1.0
Pd Pd29 1 0.36247000 0.86247000 0.00000000 1.0
Pd Pd30 1 0.13753000 0.36247000 0.00000000 1.0
Pd Pd31 1 0.86247000 0.63753000 0.00000000 1.0
|
8,642 | 9,666 |
mp-1210651
| -0.477989 | 0 |
Lu5Ni2Bi
| 0 |
['Bi', 'Lu', 'Ni']
|
# generated using pymatgen
data_Lu5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68233850
_cell_length_b 8.68233850
_cell_length_c 8.68233850
_cell_angle_alpha 129.49416576
_cell_angle_beta 129.49416576
_cell_angle_gamma 74.21672904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5Ni2Bi
_chemical_formula_sum 'Lu10 Ni4 Bi2'
_cell_volume 379.98843652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1
Lu Lu2 1 0.79068800 0.29068800 0.81651400 1
Lu Lu3 1 0.20931200 0.70931200 0.18348600 1
Lu Lu4 1 0.47417500 0.97417500 0.18348600 1
Lu Lu5 1 0.29068800 0.47417500 0.50000000 1
Lu Lu6 1 0.02582500 0.20931200 0.50000000 1
Lu Lu7 1 0.52582500 0.02582500 0.81651400 1
Lu Lu8 1 0.70931200 0.52582500 0.50000000 1
Lu Lu9 1 0.97417500 0.79068800 0.50000000 1
Ni Ni10 1 0.13030600 0.63030600 0.76061300 1
Ni Ni11 1 0.86969400 0.36969400 0.23938700 1
Ni Ni12 1 0.63030600 0.86969400 0.50000000 1
Ni Ni13 1 0.36969400 0.13030600 0.50000000 1
Bi Bi14 1 0.25000000 0.25000000 0.00000000 1
Bi Bi15 1 0.75000000 0.75000000 0.00000000 1
| 140 | 140 |
# generated using pymatgen
data_Lu5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40802800
_cell_length_b 7.40802800
_cell_length_c 13.84825800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5Ni2Bi
_chemical_formula_sum 'Lu20 Ni8 Bi4'
_cell_volume 759.97687309
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.65825700 0.15825700 0.36756900 1.0
Lu Lu3 1 0.84174300 0.34174300 0.13243100 1.0
Lu Lu4 1 0.34174300 0.84174300 0.36756900 1.0
Lu Lu5 1 0.15825700 0.34174300 0.36756900 1.0
Lu Lu6 1 0.65825700 0.84174300 0.13243100 1.0
Lu Lu7 1 0.15825700 0.65825700 0.13243100 1.0
Lu Lu8 1 0.34174300 0.15825700 0.13243100 1.0
Lu Lu9 1 0.84174300 0.65825700 0.36756900 1.0
Lu Lu10 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu11 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu12 1 0.15825700 0.65825700 0.86756900 1.0
Lu Lu13 1 0.34174300 0.84174300 0.63243100 1.0
Lu Lu14 1 0.84174300 0.34174300 0.86756900 1.0
Lu Lu15 1 0.65825700 0.84174300 0.86756900 1.0
Lu Lu16 1 0.15825700 0.34174300 0.63243100 1.0
Lu Lu17 1 0.65825700 0.15825700 0.63243100 1.0
Lu Lu18 1 0.84174300 0.65825700 0.63243100 1.0
Lu Lu19 1 0.34174300 0.15825700 0.86756900 1.0
Ni Ni20 1 0.63030650 0.13030650 0.00000000 1.0
Ni Ni21 1 0.86969350 0.36969350 0.50000000 1.0
Ni Ni22 1 0.63030650 0.86969350 0.50000000 1.0
Ni Ni23 1 0.36969350 0.13030650 0.50000000 1.0
Ni Ni24 1 0.13030650 0.63030650 0.50000000 1.0
Ni Ni25 1 0.36969350 0.86969350 0.00000000 1.0
Ni Ni26 1 0.13030650 0.36969350 0.00000000 1.0
Ni Ni27 1 0.86969350 0.63030650 0.00000000 1.0
Bi Bi28 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi29 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi30 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi31 1 0.00000000 0.00000000 0.75000000 1.0
|
8,643 | 9,413 |
mp-780857
| -3.033242 | 1.6297 |
Li2VOF4
| 0 |
['F', 'Li', 'O', 'V']
|
# generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62845000
_cell_length_b 5.47804314
_cell_length_c 10.25672700
_cell_angle_alpha 89.99995531
_cell_angle_beta 90.00011902
_cell_angle_gamma 109.34047523
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VOF4
_chemical_formula_sum 'Li4 V2 O2 F8'
_cell_volume 192.36596581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12440000 0.24877700 0.93675200 1
Li Li1 1 0.12440000 0.24877700 0.56324800 1
Li Li2 1 0.87560900 0.75124500 0.06340000 1
Li Li3 1 0.87560900 0.75124500 0.43659900 1
V V4 1 0.81261800 0.62523500 0.75000000 1
V V5 1 0.18734100 0.37468200 0.25000000 1
O O6 1 0.29292800 0.58587400 0.75000000 1
O O7 1 0.70711900 0.41422500 0.25000000 1
F F8 1 0.31498500 0.62997600 0.39767900 1
F F9 1 0.31498500 0.62997600 0.10232100 1
F F10 1 0.68507900 0.37014700 0.89751200 1
F F11 1 0.68507900 0.37014700 0.60248800 1
F F12 1 0.05661000 0.11320600 0.38354800 1
F F13 1 0.05661000 0.11320600 0.11645200 1
F F14 1 0.94331400 0.88664100 0.61659900 1
F F15 1 0.94331400 0.88664100 0.88340100 1
| 63 | 63 |
# generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62845000
_cell_length_b 10.33780401
_cell_length_c 10.25672700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VOF4
_chemical_formula_sum 'Li8 V4 O4 F16'
_cell_volume 384.73193185
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12440900 0.93675200 1.0
Li Li1 1 0.00000000 0.12440900 0.56324800 1.0
Li Li2 1 0.50000000 0.37559100 0.06324800 1.0
Li Li3 1 0.50000000 0.37559100 0.43675200 1.0
Li Li4 1 0.50000000 0.62440900 0.93675200 1.0
Li Li5 1 0.50000000 0.62440900 0.56324800 1.0
Li Li6 1 0.00000000 0.87559100 0.06324800 1.0
Li Li7 1 0.00000000 0.87559100 0.43675200 1.0
V V8 1 0.50000000 0.31263800 0.75000000 1.0
V V9 1 0.00000000 0.18736200 0.25000000 1.0
V V10 1 0.00000000 0.81263800 0.75000000 1.0
V V11 1 0.50000000 0.68736200 0.25000000 1.0
O O12 1 0.00000000 0.29295750 0.75000000 1.0
O O13 1 0.50000000 0.20704250 0.25000000 1.0
O O14 1 0.50000000 0.79295750 0.75000000 1.0
O O15 1 0.00000000 0.70704250 0.25000000 1.0
F F16 1 0.00000000 0.31500850 0.39767900 1.0
F F17 1 0.00000000 0.31500850 0.10232100 1.0
F F18 1 0.50000000 0.18499150 0.89767900 1.0
F F19 1 0.50000000 0.18499150 0.60232100 1.0
F F20 1 0.00000000 0.05662350 0.38354800 1.0
F F21 1 0.00000000 0.05662350 0.11645200 1.0
F F22 1 0.50000000 0.44337650 0.61645200 1.0
F F23 1 0.50000000 0.44337650 0.88354800 1.0
F F24 1 0.50000000 0.81500850 0.39767900 1.0
F F25 1 0.50000000 0.81500850 0.10232100 1.0
F F26 1 0.00000000 0.68499150 0.89767900 1.0
F F27 1 0.00000000 0.68499150 0.60232100 1.0
F F28 1 0.50000000 0.55662350 0.38354800 1.0
F F29 1 0.50000000 0.55662350 0.11645200 1.0
F F30 1 0.00000000 0.94337650 0.61645200 1.0
F F31 1 0.00000000 0.94337650 0.88354800 1.0
|
8,644 | 2,751 |
mp-20327
| -0.8177 | 0 |
TiP2
| 0 |
['Ti', 'P']
|
# generated using pymatgen
data_TiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34984300
_cell_length_b 6.17037100
_cell_length_c 8.27963000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiP2
_chemical_formula_sum 'Ti4 P8'
_cell_volume 171.13808175
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.26469400 0.83272400 1
Ti Ti1 1 0.25000000 0.76469400 0.66727600 1
Ti Ti2 1 0.75000000 0.73530600 0.16727600 1
Ti Ti3 1 0.75000000 0.23530600 0.33272400 1
P P4 1 0.25000000 0.87784200 0.96033000 1
P P5 1 0.25000000 0.37784200 0.53967000 1
P P6 1 0.75000000 0.12215800 0.03967000 1
P P7 1 0.75000000 0.62215800 0.46033000 1
P P8 1 0.25000000 0.91556600 0.36504000 1
P P9 1 0.25000000 0.41556600 0.13496000 1
P P10 1 0.75000000 0.08443400 0.63496000 1
P P11 1 0.75000000 0.58443400 0.86504000 1
| 62 | 62 |
# generated using pymatgen
data_TiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34984300
_cell_length_b 6.17037100
_cell_length_c 8.27963000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiP2
_chemical_formula_sum 'Ti4 P8'
_cell_volume 171.13808175
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.76469400 0.33272400 1.0
Ti Ti1 1 0.25000000 0.26469400 0.16727600 1.0
Ti Ti2 1 0.75000000 0.23530600 0.66727600 1.0
Ti Ti3 1 0.75000000 0.73530600 0.83272400 1.0
P P4 1 0.25000000 0.37784200 0.46033000 1.0
P P5 1 0.25000000 0.87784200 0.03967000 1.0
P P6 1 0.75000000 0.62215800 0.53967000 1.0
P P7 1 0.75000000 0.12215800 0.96033000 1.0
P P8 1 0.25000000 0.41556600 0.86504000 1.0
P P9 1 0.25000000 0.91556600 0.63496000 1.0
P P10 1 0.75000000 0.58443400 0.13496000 1.0
P P11 1 0.75000000 0.08443400 0.36504000 1.0
|
8,645 | 35,685 |
mp-1216278
| -0.431336 | 0 |
VSi4Mo
| 0.036176 |
['Mo', 'Si', 'V']
|
# generated using pymatgen
data_VSi4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.89355300
_cell_length_b 4.61402600
_cell_length_c 4.61957886
_cell_angle_alpha 60.07726941
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSi4Mo
_chemical_formula_sum 'V3 Si12 Mo3'
_cell_volume 238.18986976
_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
V V0 1 0.74976200 0.00000000 0.50000000 1
V V1 1 0.41789100 0.50000000 0.00000000 1
V V2 1 0.91558700 0.50000000 0.00000000 1
Si Si3 1 0.08022500 0.83533800 0.83784500 1
Si Si4 1 0.58405900 0.83425700 0.83658100 1
Si Si5 1 0.25229100 0.32786800 0.83844600 1
Si Si6 1 0.75217500 0.32252100 0.84237800 1
Si Si7 1 0.41754600 0.84128500 0.32039300 1
Si Si8 1 0.91368400 0.84035200 0.32363500 1
Si Si9 1 0.08022500 0.16466200 0.16215500 1
Si Si10 1 0.58405900 0.16574300 0.16341900 1
Si Si11 1 0.25229100 0.67213200 0.16155400 1
Si Si12 1 0.75217500 0.67747900 0.15762200 1
Si Si13 1 0.41754600 0.15871500 0.67960700 1
Si Si14 1 0.91368400 0.15964800 0.67636500 1
Mo Mo15 1 0.08224200 0.50000000 0.50000000 1
Mo Mo16 1 0.58440900 0.50000000 0.50000000 1
Mo Mo17 1 0.25014800 0.00000000 0.50000000 1
| 3 | 3 |
# generated using pymatgen
data_VSi4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61402600
_cell_length_b 12.89355300
_cell_length_c 4.61957886
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.92273059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSi4Mo
_chemical_formula_sum 'V3 Si12 Mo3'
_cell_volume 238.18986996
_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
V V0 1 0.00000000 0.25023800 0.50000000 1.0
V V1 1 0.50000000 0.58210900 0.00000000 1.0
V V2 1 0.50000000 0.08441300 0.00000000 1.0
Si Si3 1 0.16466200 0.91977500 0.83784500 1.0
Si Si4 1 0.16574300 0.41594100 0.83658100 1.0
Si Si5 1 0.67213200 0.74770900 0.83844600 1.0
Si Si6 1 0.67747900 0.24782500 0.84237800 1.0
Si Si7 1 0.15871500 0.58245400 0.32039300 1.0
Si Si8 1 0.15964800 0.08631600 0.32363500 1.0
Si Si9 1 0.83533800 0.91977500 0.16215500 1.0
Si Si10 1 0.83425700 0.41594100 0.16341900 1.0
Si Si11 1 0.32786800 0.74770900 0.16155400 1.0
Si Si12 1 0.32252100 0.24782500 0.15762200 1.0
Si Si13 1 0.84128500 0.58245400 0.67960700 1.0
Si Si14 1 0.84035200 0.08631600 0.67636500 1.0
Mo Mo15 1 0.50000000 0.91775800 0.50000000 1.0
Mo Mo16 1 0.50000000 0.41559100 0.50000000 1.0
Mo Mo17 1 0.00000000 0.74985200 0.50000000 1.0
|
8,646 | 6,085 |
mp-1105135
| -0.304069 | 0.7376 |
RbCdGeAs2
| 0 |
['As', 'Cd', 'Ge', 'Rb']
|
# generated using pymatgen
data_RbCdGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53809320
_cell_length_b 8.70034650
_cell_length_c 8.92521443
_cell_angle_alpha 70.70216220
_cell_angle_beta 75.41339112
_cell_angle_gamma 73.14244819
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdGeAs2
_chemical_formula_sum 'Rb4 Cd4 Ge4 As8'
_cell_volume 589.86274770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45384000 0.76562900 0.32099400 1
Rb Rb1 1 0.54616000 0.23437100 0.67900600 1
Rb Rb2 1 0.44003800 0.80040500 0.81329400 1
Rb Rb3 1 0.55996200 0.19959500 0.18670600 1
Cd Cd4 1 0.99485200 0.89718600 0.68782500 1
Cd Cd5 1 0.00514800 0.10281400 0.31217500 1
Cd Cd6 1 0.96854700 0.81928900 0.16948500 1
Cd Cd7 1 0.03145300 0.18071100 0.83051500 1
Ge Ge8 1 0.95919900 0.58671300 0.59733600 1
Ge Ge9 1 0.04080100 0.41328700 0.40266400 1
Ge Ge10 1 0.15230900 0.44876200 0.97520400 1
Ge Ge11 1 0.84769100 0.55123800 0.02479600 1
As As12 1 0.80821900 0.87185400 0.46246700 1
As As13 1 0.19178100 0.12814600 0.53753300 1
As As14 1 0.78248700 0.40691900 0.31663200 1
As As15 1 0.21751300 0.59308100 0.68336800 1
As As16 1 0.76843100 0.86401900 0.96256600 1
As As17 1 0.23156900 0.13598100 0.03743400 1
As As18 1 0.76657900 0.44830200 0.82982200 1
As As19 1 0.23342100 0.55169800 0.17017800 1
| 2 | 2 |
# generated using pymatgen
data_RbCdGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53809320
_cell_length_b 8.70034650
_cell_length_c 8.92521443
_cell_angle_alpha 70.70216220
_cell_angle_beta 75.41339112
_cell_angle_gamma 73.14244819
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdGeAs2
_chemical_formula_sum 'Rb4 Cd4 Ge4 As8'
_cell_volume 589.86274776
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45384000 0.76562900 0.32099400 1.0
Rb Rb1 1 0.54616000 0.23437100 0.67900600 1.0
Rb Rb2 1 0.44003800 0.80040500 0.81329400 1.0
Rb Rb3 1 0.55996200 0.19959500 0.18670600 1.0
Cd Cd4 1 0.99485200 0.89718600 0.68782500 1.0
Cd Cd5 1 0.00514800 0.10281400 0.31217500 1.0
Cd Cd6 1 0.96854700 0.81928900 0.16948500 1.0
Cd Cd7 1 0.03145300 0.18071100 0.83051500 1.0
Ge Ge8 1 0.95919900 0.58671300 0.59733600 1.0
Ge Ge9 1 0.04080100 0.41328700 0.40266400 1.0
Ge Ge10 1 0.15230900 0.44876200 0.97520400 1.0
Ge Ge11 1 0.84769100 0.55123800 0.02479600 1.0
As As12 1 0.80821900 0.87185400 0.46246700 1.0
As As13 1 0.19178100 0.12814600 0.53753300 1.0
As As14 1 0.78248700 0.40691900 0.31663200 1.0
As As15 1 0.21751300 0.59308100 0.68336800 1.0
As As16 1 0.76843100 0.86401900 0.96256600 1.0
As As17 1 0.23156900 0.13598100 0.03743400 1.0
As As18 1 0.76657900 0.44830200 0.82982200 1.0
As As19 1 0.23342100 0.55169800 0.17017800 1.0
|
8,647 | 16,170 |
mp-1224639
| -0.445265 | 0 |
GdAlZnGe2
| 0 |
['Al', 'Gd', 'Ge', 'Zn']
|
# generated using pymatgen
data_GdAlZnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21628532
_cell_length_b 4.21628532
_cell_length_c 6.86570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998932
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlZnGe2
_chemical_formula_sum 'Gd1 Al1 Zn1 Ge2'
_cell_volume 105.70013671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.01027900 1
Al Al1 1 0.66666700 0.33333300 0.62886400 1
Zn Zn2 1 0.33333300 0.66666700 0.35446700 1
Ge Ge3 1 0.33333300 0.66666700 0.75153900 1
Ge Ge4 1 0.66666700 0.33333300 0.25485100 1
| 156 | 156 |
# generated using pymatgen
data_GdAlZnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21628532
_cell_length_b 4.21628532
_cell_length_c 6.86570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAlZnGe2
_chemical_formula_sum 'Gd1 Al1 Zn1 Ge2'
_cell_volume 105.70012536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.01027900 1.0
Al Al1 1 0.66666667 0.33333333 0.62886400 1.0
Zn Zn2 1 0.33333333 0.66666667 0.35446700 1.0
Ge Ge3 1 0.33333333 0.66666667 0.75153900 1.0
Ge Ge4 1 0.66666667 0.33333333 0.25485100 1.0
|
8,648 | 17,484 |
mp-977585
| -0.119438 | 0 |
Zr3Tl
| 0 |
['Zr', 'Tl']
|
# generated using pymatgen
data_Zr3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49115400
_cell_length_b 4.49115400
_cell_length_c 4.49115400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Tl
_chemical_formula_sum 'Zr3 Tl1'
_cell_volume 90.58866121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.50000000 1
Zr Zr1 1 0.50000000 0.00000000 0.50000000 1
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_Zr3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49115400
_cell_length_b 4.49115400
_cell_length_c 4.49115400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Tl
_chemical_formula_sum 'Zr3 Tl1'
_cell_volume 90.58866121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr1 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
|
8,649 | 10,080 |
mp-1105949
| -1.071303 | 0 |
Eu5Sb3
| 0 |
['Eu', 'Sb']
|
# generated using pymatgen
data_Eu5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36321471
_cell_length_b 9.36321471
_cell_length_c 7.07286200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Sb3
_chemical_formula_sum 'Eu10 Sb6'
_cell_volume 537.00182153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Eu Eu1 1 0.33333300 0.66666700 0.50000000 1
Eu Eu2 1 0.33333300 0.66666700 0.00000000 1
Eu Eu3 1 0.66666700 0.33333300 0.00000000 1
Eu Eu4 1 0.74605600 0.74605600 0.25000000 1
Eu Eu5 1 0.25394400 0.00000000 0.25000000 1
Eu Eu6 1 0.00000000 0.25394400 0.25000000 1
Eu Eu7 1 0.25394400 0.25394400 0.75000000 1
Eu Eu8 1 0.74605600 0.00000000 0.75000000 1
Eu Eu9 1 0.00000000 0.74605600 0.75000000 1
Sb Sb10 1 0.38950900 0.38950900 0.25000000 1
Sb Sb11 1 0.61049100 0.00000000 0.25000000 1
Sb Sb12 1 0.00000000 0.61049100 0.25000000 1
Sb Sb13 1 0.61049100 0.61049100 0.75000000 1
Sb Sb14 1 0.38950900 0.00000000 0.75000000 1
Sb Sb15 1 0.00000000 0.38950900 0.75000000 1
| 193 | 193 |
# generated using pymatgen
data_Eu5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36321471
_cell_length_b 9.36321471
_cell_length_c 7.07286200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Sb3
_chemical_formula_sum 'Eu10 Sb6'
_cell_volume 537.00184900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Eu Eu1 1 0.33333333 0.66666667 0.50000000 1.0
Eu Eu2 1 0.33333333 0.66666667 0.00000000 1.0
Eu Eu3 1 0.66666667 0.33333333 0.00000000 1.0
Eu Eu4 1 0.74605600 0.74605600 0.25000000 1.0
Eu Eu5 1 0.25394400 0.00000000 0.25000000 1.0
Eu Eu6 1 0.00000000 0.25394400 0.25000000 1.0
Eu Eu7 1 0.25394400 0.25394400 0.75000000 1.0
Eu Eu8 1 0.74605600 0.00000000 0.75000000 1.0
Eu Eu9 1 0.00000000 0.74605600 0.75000000 1.0
Sb Sb10 1 0.38950900 0.38950900 0.25000000 1.0
Sb Sb11 1 0.61049100 0.00000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.61049100 0.25000000 1.0
Sb Sb13 1 0.61049100 0.61049100 0.75000000 1.0
Sb Sb14 1 0.38950900 0.00000000 0.75000000 1.0
Sb Sb15 1 0.00000000 0.38950900 0.75000000 1.0
|
8,650 | 40,159 |
mp-1217158
| -0.265659 | 0 |
U2(PdAu)5
| 0.056181 |
['Au', 'Pd', 'U']
|
# generated using pymatgen
data_U2(PdAu)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43585877
_cell_length_b 5.43585877
_cell_length_c 9.41404868
_cell_angle_alpha 73.47283737
_cell_angle_beta 73.47283737
_cell_angle_gamma 59.72774293
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2(PdAu)5
_chemical_formula_sum 'U2 Pd5 Au5'
_cell_volume 226.94703796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00137600 0.00137600 0.00156500 1
U U1 1 0.50199100 0.50199100 0.49956400 1
Pd Pd2 1 0.31236900 0.31236900 0.06222200 1
Pd Pd3 1 0.56197200 0.56197200 0.81285800 1
Pd Pd4 1 0.06275900 0.06275900 0.31204300 1
Pd Pd5 1 0.12460100 0.12460100 0.62458900 1
Pd Pd6 1 0.62424800 0.62424800 0.12564500 1
Au Au7 1 0.06197400 0.56203000 0.81396300 1
Au Au8 1 0.56074800 0.06384600 0.31022900 1
Au Au9 1 0.56203000 0.06197400 0.81396300 1
Au Au10 1 0.06384600 0.56074800 0.31022900 1
Au Au11 1 0.81208600 0.81208600 0.56312900 1
| 8 | 8 |
# generated using pymatgen
data_U2(PdAu)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42807200
_cell_length_b 5.41347400
_cell_length_c 9.41404868
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.14915536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2(PdAu)5
_chemical_formula_sum 'U4 Pd10 Au10'
_cell_volume 453.89407554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50137600 0.50000000 0.99843500 1.0
U U1 1 0.50199100 0.00000000 0.50043600 1.0
U U2 1 0.00137600 0.00000000 0.99843500 1.0
U U3 1 0.00199100 0.50000000 0.50043600 1.0
Pd Pd4 1 0.81236900 0.50000000 0.93777800 1.0
Pd Pd5 1 0.56197200 0.00000000 0.18714200 1.0
Pd Pd6 1 0.56275900 0.50000000 0.68795700 1.0
Pd Pd7 1 0.62460100 0.50000000 0.37541100 1.0
Pd Pd8 1 0.62424800 0.00000000 0.87435500 1.0
Pd Pd9 1 0.31236900 0.00000000 0.93777800 1.0
Pd Pd10 1 0.06197200 0.50000000 0.18714200 1.0
Pd Pd11 1 0.06275900 0.00000000 0.68795700 1.0
Pd Pd12 1 0.12460100 0.00000000 0.37541100 1.0
Pd Pd13 1 0.12424800 0.50000000 0.87435500 1.0
Au Au14 1 0.81200200 0.75002800 0.18603700 1.0
Au Au15 1 0.81229700 0.25154900 0.68977100 1.0
Au Au16 1 0.81200200 0.24997200 0.18603700 1.0
Au Au17 1 0.81229700 0.74845100 0.68977100 1.0
Au Au18 1 0.81208600 0.00000000 0.43687100 1.0
Au Au19 1 0.31200200 0.25002800 0.18603700 1.0
Au Au20 1 0.31229700 0.75154900 0.68977100 1.0
Au Au21 1 0.31200200 0.74997200 0.18603700 1.0
Au Au22 1 0.31229700 0.24845100 0.68977100 1.0
Au Au23 1 0.31208600 0.50000000 0.43687100 1.0
|
8,651 | 10,114 |
mp-1188238
| -0.727639 | 0 |
Tb2Ge5Ir3
| 0 |
['Ge', 'Ir', 'Tb']
|
# generated using pymatgen
data_Tb2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39515696
_cell_length_b 8.39515696
_cell_length_c 8.39515696
_cell_angle_alpha 137.69468023
_cell_angle_beta 104.37216635
_cell_angle_gamma 90.69971717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge5Ir3
_chemical_formula_sum 'Tb4 Ge10 Ir6'
_cell_volume 367.98114293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86147600 0.63256500 0.22891100 1
Tb Tb1 1 0.13852400 0.36743500 0.77108900 1
Tb Tb2 1 0.40365400 0.13256500 0.27108900 1
Tb Tb3 1 0.59634600 0.86743500 0.72891100 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.22563900 0.97563900 0.75000000 1
Ge Ge7 1 0.77436100 0.52436100 0.75000000 1
Ge Ge8 1 0.77436100 0.02436100 0.25000000 1
Ge Ge9 1 0.22563900 0.47563900 0.25000000 1
Ge Ge10 1 0.05946800 0.89914300 0.16032600 1
Ge Ge11 1 0.94053200 0.10085700 0.83967400 1
Ge Ge12 1 0.73881700 0.39914300 0.33967400 1
Ge Ge13 1 0.26118300 0.60085700 0.66032600 1
Ir Ir14 1 0.00000000 0.75000000 0.75000000 1
Ir Ir15 1 0.00000000 0.25000000 0.25000000 1
Ir Ir16 1 0.24669700 0.85886500 0.38783200 1
Ir Ir17 1 0.75330300 0.14113500 0.61216800 1
Ir Ir18 1 0.47103200 0.35886500 0.11216800 1
Ir Ir19 1 0.52896800 0.64113500 0.88783200 1
| 72 | 72 |
# generated using pymatgen
data_Tb2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05885400
_cell_length_b 10.29412400
_cell_length_c 11.79982800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge5Ir3
_chemical_formula_sum 'Tb8 Ge20 Ir12'
_cell_volume 735.96228572
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.72891100 0.13256500 1.0
Tb Tb1 1 0.50000000 0.27108900 0.86743500 1.0
Tb Tb2 1 0.00000000 0.27108900 0.13256500 1.0
Tb Tb3 1 0.00000000 0.72891100 0.86743500 1.0
Tb Tb4 1 0.00000000 0.22891100 0.63256500 1.0
Tb Tb5 1 0.00000000 0.77108900 0.36743500 1.0
Tb Tb6 1 0.50000000 0.77108900 0.63256500 1.0
Tb Tb7 1 0.50000000 0.22891100 0.36743500 1.0
Ge Ge8 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge9 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge10 1 0.25000000 0.50000000 0.72563900 1.0
Ge Ge11 1 0.25000000 0.50000000 0.27436100 1.0
Ge Ge12 1 0.75000000 0.50000000 0.27436100 1.0
Ge Ge13 1 0.75000000 0.50000000 0.72563900 1.0
Ge Ge14 1 0.00000000 0.16032550 0.89914250 1.0
Ge Ge15 1 0.00000000 0.83967450 0.10085750 1.0
Ge Ge16 1 0.50000000 0.83967450 0.89914250 1.0
Ge Ge17 1 0.50000000 0.16032550 0.10085750 1.0
Ge Ge18 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge20 1 0.75000000 0.00000000 0.22563900 1.0
Ge Ge21 1 0.75000000 0.00000000 0.77436100 1.0
Ge Ge22 1 0.25000000 0.00000000 0.77436100 1.0
Ge Ge23 1 0.25000000 0.00000000 0.22563900 1.0
Ge Ge24 1 0.50000000 0.66032550 0.39914250 1.0
Ge Ge25 1 0.50000000 0.33967450 0.60085750 1.0
Ge Ge26 1 0.00000000 0.33967450 0.39914250 1.0
Ge Ge27 1 0.00000000 0.66032550 0.60085750 1.0
Ir Ir28 1 0.75000000 0.00000000 0.00000000 1.0
Ir Ir29 1 0.25000000 0.00000000 0.00000000 1.0
Ir Ir30 1 0.00000000 0.38783200 0.85886500 1.0
Ir Ir31 1 0.00000000 0.61216800 0.14113500 1.0
Ir Ir32 1 0.50000000 0.61216800 0.85886500 1.0
Ir Ir33 1 0.50000000 0.38783200 0.14113500 1.0
Ir Ir34 1 0.25000000 0.50000000 0.50000000 1.0
Ir Ir35 1 0.75000000 0.50000000 0.50000000 1.0
Ir Ir36 1 0.50000000 0.88783200 0.35886500 1.0
Ir Ir37 1 0.50000000 0.11216800 0.64113500 1.0
Ir Ir38 1 0.00000000 0.11216800 0.35886500 1.0
Ir Ir39 1 0.00000000 0.88783200 0.64113500 1.0
|
8,652 | 31,436 |
mp-756645
| -2.958857 | 0 |
Li5Ti3O8
| 0.022439 |
['Li', 'O', 'Ti']
|
# generated using pymatgen
data_Li5Ti3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94514495
_cell_length_b 5.94514495
_cell_length_c 5.94514496
_cell_angle_alpha 59.61130478
_cell_angle_beta 59.61130478
_cell_angle_gamma 59.61130099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Ti3O8
_chemical_formula_sum 'Li5 Ti3 O8'
_cell_volume 147.27150964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.75510300 0.75510300 0.75510300 1
O O9 1 0.22550200 0.75038300 0.75038300 1
O O10 1 0.75038300 0.75038300 0.22550200 1
O O11 1 0.24961700 0.77449800 0.24961700 1
O O12 1 0.24961700 0.24961700 0.77449800 1
O O13 1 0.75038300 0.22550200 0.75038300 1
O O14 1 0.77449800 0.24961700 0.24961700 1
O O15 1 0.24489700 0.24489700 0.24489700 1
| 166 | 166 |
# generated using pymatgen
data_Li5Ti3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91018217
_cell_length_b 5.91018217
_cell_length_c 14.60520369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Ti3O8
_chemical_formula_sum 'Li15 Ti9 O24'
_cell_volume 441.81452001
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.66666667 0.33333333 0.83333333 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Li Li4 1 0.00000000 0.00000000 0.00000000 1.0
Li Li5 1 0.66666667 0.83333333 0.33333333 1.0
Li Li6 1 0.33333333 0.66666667 0.16666667 1.0
Li Li7 1 0.16666667 0.83333333 0.33333333 1.0
Li Li8 1 0.16666667 0.33333333 0.33333333 1.0
Li Li9 1 0.66666667 0.33333333 0.33333333 1.0
Li Li10 1 0.33333333 0.16666667 0.66666667 1.0
Li Li11 1 1.00000000 1.00000000 0.50000000 1.0
Li Li12 1 0.83333333 0.16666667 0.66666667 1.0
Li Li13 1 0.83333333 0.66666667 0.66666667 1.0
Li Li14 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti15 1 0.16666667 0.33333333 0.83333333 1.0
Ti Ti16 1 0.16666667 0.83333333 0.83333333 1.0
Ti Ti17 1 0.66666667 0.83333333 0.83333333 1.0
Ti Ti18 1 0.83333333 0.66666667 0.16666667 1.0
Ti Ti19 1 0.83333333 0.16666667 0.16666667 1.0
Ti Ti20 1 0.33333333 0.16666667 0.16666667 1.0
Ti Ti21 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti22 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti23 1 0.00000000 0.50000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75510300 1.0
O O25 1 0.31674600 0.15837300 0.90875600 1.0
O O26 1 0.84162700 0.68325400 0.90875600 1.0
O O27 1 0.49170633 0.50829367 0.75791067 1.0
O O28 1 0.49170633 0.98341267 0.75791067 1.0
O O29 1 0.84162700 0.15837300 0.90875600 1.0
O O30 1 0.01658733 0.50829367 0.75791067 1.0
O O31 1 0.33333333 0.66666667 0.91156367 1.0
O O32 1 0.66666667 0.33333333 0.08843633 1.0
O O33 1 0.98341267 0.49170633 0.24208933 1.0
O O34 1 0.50829367 0.01658733 0.24208933 1.0
O O35 1 0.15837300 0.84162700 0.09124400 1.0
O O36 1 0.15837300 0.31674600 0.09124400 1.0
O O37 1 0.50829367 0.49170633 0.24208933 1.0
O O38 1 0.68325400 0.84162700 0.09124400 1.0
O O39 1 0.00000000 0.00000000 0.24489700 1.0
O O40 1 0.33333333 0.66666667 0.42176967 1.0
O O41 1 0.65007933 0.82503967 0.57542267 1.0
O O42 1 0.17496033 0.34992067 0.57542267 1.0
O O43 1 0.82503967 0.17496033 0.42457733 1.0
O O44 1 0.82503967 0.65007933 0.42457733 1.0
O O45 1 0.17496033 0.82503967 0.57542267 1.0
O O46 1 0.34992067 0.17496033 0.42457733 1.0
O O47 1 0.66666667 0.33333333 0.57823033 1.0
|
8,653 | 30,845 |
mp-37949
| -0.510258 | 0 |
NdSiAg
| 0.020183 |
['Ag', 'Nd', 'Si']
|
# generated using pymatgen
data_NdSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45623636
_cell_length_b 4.45623636
_cell_length_c 7.86027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000538
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiAg
_chemical_formula_sum 'Nd2 Si2 Ag2'
_cell_volume 135.17759943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
Si Si2 1 0.33333300 0.66666700 0.75000000 1
Si Si3 1 0.66666700 0.33333300 0.25000000 1
Ag Ag4 1 0.33333300 0.66666700 0.25000000 1
Ag Ag5 1 0.66666700 0.33333300 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_NdSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45623636
_cell_length_b 4.45623636
_cell_length_c 7.86027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiAg
_chemical_formula_sum 'Nd2 Si2 Ag2'
_cell_volume 135.17760661
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Si Si2 1 0.33333333 0.66666667 0.75000000 1.0
Si Si3 1 0.66666667 0.33333333 0.25000000 1.0
Ag Ag4 1 0.33333333 0.66666667 0.25000000 1.0
Ag Ag5 1 0.66666667 0.33333333 0.75000000 1.0
|
8,654 | 687 |
mp-9262
| -2.463189 | 2.8231 |
Cs2PtF6
| 0 |
['Cs', 'Pt', 'F']
|
# generated using pymatgen
data_Cs2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54047610
_cell_length_b 6.54047610
_cell_length_c 6.54047610
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtF6
_chemical_formula_sum 'Cs2 Pt1 F6'
_cell_volume 197.83953861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.78602200 0.78602200 0.21397800 1
F F4 1 0.78602200 0.21397800 0.78602200 1
F F5 1 0.21397800 0.78602200 0.21397800 1
F F6 1 0.21397800 0.21397800 0.78602200 1
F F7 1 0.21397800 0.78602200 0.78602200 1
F F8 1 0.78602200 0.21397800 0.21397800 1
| 225 | 225 |
# generated using pymatgen
data_Cs2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24963000
_cell_length_b 9.24963000
_cell_length_c 9.24963000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtF6
_chemical_formula_sum 'Cs8 Pt4 F24'
_cell_volume 791.35815571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.78602200 0.00000000 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.28602200 1.0
F F14 1 0.00000000 0.50000000 0.71397800 1.0
F F15 1 0.71397800 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.78602200 0.00000000 1.0
F F17 1 0.00000000 0.21397800 0.00000000 1.0
F F18 1 0.78602200 0.50000000 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.78602200 1.0
F F20 1 0.00000000 0.00000000 0.21397800 1.0
F F21 1 0.71397800 0.00000000 0.50000000 1.0
F F22 1 0.00000000 0.28602200 0.50000000 1.0
F F23 1 0.00000000 0.71397800 0.50000000 1.0
F F24 1 0.28602200 0.00000000 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.78602200 1.0
F F26 1 0.50000000 0.50000000 0.21397800 1.0
F F27 1 0.21397800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.78602200 0.50000000 1.0
F F29 1 0.50000000 0.21397800 0.50000000 1.0
F F30 1 0.28602200 0.50000000 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.28602200 1.0
F F32 1 0.50000000 0.00000000 0.71397800 1.0
F F33 1 0.21397800 0.00000000 0.00000000 1.0
F F34 1 0.50000000 0.28602200 0.00000000 1.0
F F35 1 0.50000000 0.71397800 0.00000000 1.0
|
8,655 | 8,473 |
mp-9655
| -1.867604 | 2.0958 |
Na4SnO4
| 0 |
['Na', 'O', 'Sn']
|
# generated using pymatgen
data_Na4SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95337800
_cell_length_b 5.96644429
_cell_length_c 8.96496265
_cell_angle_alpha 82.35887214
_cell_angle_beta 71.11966724
_cell_angle_gamma 68.56214241
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4SnO4
_chemical_formula_sum 'Na8 Sn2 O8'
_cell_volume 280.42164800
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25536100 0.24316200 0.00758200 1
Na Na1 1 0.74463900 0.75683800 0.99241800 1
Na Na2 1 0.01841200 0.26389500 0.43581100 1
Na Na3 1 0.98158800 0.73610500 0.56418900 1
Na Na4 1 0.43606200 0.24907300 0.59536800 1
Na Na5 1 0.56393800 0.75092700 0.40463200 1
Na Na6 1 0.11276600 0.71989400 0.19462500 1
Na Na7 1 0.88723400 0.28010600 0.80537500 1
Sn Sn8 1 0.34097900 0.72191900 0.76511600 1
Sn Sn9 1 0.65902100 0.27808100 0.23488400 1
O O10 1 0.12671600 0.51700100 0.80490400 1
O O11 1 0.87328400 0.48299900 0.19509600 1
O O12 1 0.79927700 0.01456700 0.37874300 1
O O13 1 0.20072300 0.98543300 0.62125700 1
O O14 1 0.32086100 0.47735800 0.37099500 1
O O15 1 0.67913900 0.52264200 0.62900500 1
O O16 1 0.35103500 0.84049600 0.95687900 1
O O17 1 0.64896500 0.15950400 0.04312100 1
| 2 | 2 |
# generated using pymatgen
data_Na4SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95337800
_cell_length_b 5.96644429
_cell_length_c 8.96496265
_cell_angle_alpha 82.35887214
_cell_angle_beta 71.11966724
_cell_angle_gamma 68.56214241
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4SnO4
_chemical_formula_sum 'Na8 Sn2 O8'
_cell_volume 280.42164821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25536100 0.24316200 0.00758200 1.0
Na Na1 1 0.74463900 0.75683800 0.99241800 1.0
Na Na2 1 0.01841200 0.26389500 0.43581100 1.0
Na Na3 1 0.98158800 0.73610500 0.56418900 1.0
Na Na4 1 0.43606200 0.24907300 0.59536800 1.0
Na Na5 1 0.56393800 0.75092700 0.40463200 1.0
Na Na6 1 0.11276600 0.71989400 0.19462500 1.0
Na Na7 1 0.88723400 0.28010600 0.80537500 1.0
Sn Sn8 1 0.34097900 0.72191900 0.76511600 1.0
Sn Sn9 1 0.65902100 0.27808100 0.23488400 1.0
O O10 1 0.12671600 0.51700100 0.80490400 1.0
O O11 1 0.87328400 0.48299900 0.19509600 1.0
O O12 1 0.79927700 0.01456700 0.37874300 1.0
O O13 1 0.20072300 0.98543300 0.62125700 1.0
O O14 1 0.32086100 0.47735800 0.37099500 1.0
O O15 1 0.67913900 0.52264200 0.62900500 1.0
O O16 1 0.35103500 0.84049600 0.95687900 1.0
O O17 1 0.64896500 0.15950400 0.04312100 1.0
|
8,656 | 10,987 |
mp-978771
| -0.526344 | 0 |
Sm(BRu)2
| 0 |
['B', 'Ru', 'Sm']
|
# generated using pymatgen
data_Sm(BRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72537959
_cell_length_b 5.95159094
_cell_length_c 5.60336730
_cell_angle_alpha 71.11469284
_cell_angle_beta 56.85682578
_cell_angle_gamma 52.02848138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BRu)2
_chemical_formula_sum 'Sm2 B4 Ru4'
_cell_volume 148.01435146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.68497600 0.31502400 0.68497600 1
B B3 1 0.31502400 0.68497600 0.31502400 1
B B4 1 0.93497600 0.56502400 0.93497600 1
B B5 1 0.56502400 0.93497600 0.56502400 1
Ru Ru6 1 0.61281700 0.61281700 0.88718300 1
Ru Ru7 1 0.63718300 0.63718300 0.36281700 1
Ru Ru8 1 0.36281700 0.36281700 0.63718300 1
Ru Ru9 1 0.88718300 0.88718300 0.61281700 1
| 70 | 70 |
# generated using pymatgen
data_Sm(BRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57091000
_cell_length_b 9.07821800
_cell_length_c 9.92516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BRu)2
_chemical_formula_sum 'Sm8 B16 Ru16'
_cell_volume 592.05740659
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm5 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm7 1 0.75000000 0.75000000 0.25000000 1.0
B B8 1 0.50000000 0.18497600 0.00000000 1.0
B B9 1 0.50000000 0.81502400 0.00000000 1.0
B B10 1 0.25000000 0.93497600 0.25000000 1.0
B B11 1 0.25000000 0.56502400 0.25000000 1.0
B B12 1 0.50000000 0.68497600 0.50000000 1.0
B B13 1 0.50000000 0.31502400 0.50000000 1.0
B B14 1 0.25000000 0.43497600 0.75000000 1.0
B B15 1 0.25000000 0.06502400 0.75000000 1.0
B B16 1 0.00000000 0.18497600 0.50000000 1.0
B B17 1 0.00000000 0.81502400 0.50000000 1.0
B B18 1 0.75000000 0.93497600 0.75000000 1.0
B B19 1 0.75000000 0.56502400 0.75000000 1.0
B B20 1 0.00000000 0.68497600 0.00000000 1.0
B B21 1 0.00000000 0.31502400 0.00000000 1.0
B B22 1 0.75000000 0.43497600 0.25000000 1.0
B B23 1 0.75000000 0.06502400 0.25000000 1.0
Ru Ru24 1 0.25000000 0.75000000 0.11281700 1.0
Ru Ru25 1 0.50000000 0.00000000 0.13718300 1.0
Ru Ru26 1 0.00000000 0.00000000 0.36281700 1.0
Ru Ru27 1 0.25000000 0.75000000 0.38718300 1.0
Ru Ru28 1 0.25000000 0.25000000 0.61281700 1.0
Ru Ru29 1 0.50000000 0.50000000 0.63718300 1.0
Ru Ru30 1 0.00000000 0.50000000 0.86281700 1.0
Ru Ru31 1 0.25000000 0.25000000 0.88718300 1.0
Ru Ru32 1 0.75000000 0.75000000 0.61281700 1.0
Ru Ru33 1 0.00000000 0.00000000 0.63718300 1.0
Ru Ru34 1 0.50000000 0.00000000 0.86281700 1.0
Ru Ru35 1 0.75000000 0.75000000 0.88718300 1.0
Ru Ru36 1 0.75000000 0.25000000 0.11281700 1.0
Ru Ru37 1 0.00000000 0.50000000 0.13718300 1.0
Ru Ru38 1 0.50000000 0.50000000 0.36281700 1.0
Ru Ru39 1 0.75000000 0.25000000 0.38718300 1.0
|
8,657 | 7,790 |
mp-23070
| -3.423763 | 4.8824 |
BaBrF
| 0 |
['Ba', 'Br', 'F']
|
# generated using pymatgen
data_BaBrF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57716400
_cell_length_b 4.57716400
_cell_length_c 7.56859200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBrF
_chemical_formula_sum 'Ba2 Br2 F2'
_cell_volume 158.56525904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.80743200 1
Ba Ba1 1 0.50000000 0.00000000 0.19256800 1
Br Br2 1 0.50000000 0.00000000 0.64914900 1
Br Br3 1 0.00000000 0.50000000 0.35085100 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| 129 | 129 |
# generated using pymatgen
data_BaBrF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57716400
_cell_length_b 4.57716400
_cell_length_c 7.56859200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBrF
_chemical_formula_sum 'Ba2 Br2 F2'
_cell_volume 158.56525904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.80743200 1.0
Ba Ba1 1 0.50000000 0.00000000 0.19256800 1.0
Br Br2 1 0.50000000 0.00000000 0.64914900 1.0
Br Br3 1 0.00000000 0.50000000 0.35085100 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
8,658 | 21,087 |
mp-1184846
| -0.44572 | 0 |
HoThRu2
| 0.001149 |
['Ho', 'Ru', 'Th']
|
# generated using pymatgen
data_HoThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91219444
_cell_length_b 4.91219444
_cell_length_c 4.91219444
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoThRu2
_chemical_formula_sum 'Ho1 Th1 Ru2'
_cell_volume 83.81305097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_HoThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94689200
_cell_length_b 6.94689200
_cell_length_c 6.94689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoThRu2
_chemical_formula_sum 'Ho4 Th4 Ru8'
_cell_volume 335.25220358
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Th Th4 1 0.00000000 0.00000000 0.00000000 1.0
Th Th5 1 0.00000000 0.50000000 0.50000000 1.0
Th Th6 1 0.50000000 0.00000000 0.50000000 1.0
Th Th7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,659 | 38,648 |
mp-1206251
| -0.539306 | 0 |
Ce2Ge6Pt
| 0.049313 |
['Ce', 'Ge', 'Pt']
|
# generated using pymatgen
data_Ce2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14672200
_cell_length_b 4.17340800
_cell_length_c 11.25956195
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.61112745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge6Pt
_chemical_formula_sum 'Ce2 Ge6 Pt1'
_cell_volume 191.52541877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77921000 0.50000000 0.55842100 1
Ce Ce1 1 0.11423100 0.50000000 0.22846200 1
Ge Ge2 1 0.49417000 0.50000000 0.98833900 1
Ge Ge3 1 0.38125500 0.50000000 0.76251100 1
Ge Ge4 1 0.99389800 0.00000000 0.98779600 1
Ge Ge5 1 0.88109200 0.00000000 0.76218400 1
Ge Ge6 1 0.66896500 0.00000000 0.33792900 1
Ge Ge7 1 0.23608100 0.00000000 0.47216100 1
Pt Pt8 1 0.55809900 0.00000000 0.11619700 1
| 38 | 38 |
# generated using pymatgen
data_Ce2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14672200
_cell_length_b 22.13403799
_cell_length_c 4.17340800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ge6Pt
_chemical_formula_sum 'Ce4 Ge12 Pt2'
_cell_volume 383.05083743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27921000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.11423050 0.50000000 1.0
Ce Ce2 1 0.00000000 0.77921000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.61423050 0.50000000 1.0
Ge Ge4 1 0.00000000 0.49416900 0.50000000 1.0
Ge Ge5 1 0.00000000 0.38125500 0.50000000 1.0
Ge Ge6 1 0.50000000 0.49389750 0.00000000 1.0
Ge Ge7 1 0.50000000 0.38109150 0.00000000 1.0
Ge Ge8 1 0.50000000 0.16896400 0.00000000 1.0
Ge Ge9 1 0.00000000 0.23608000 0.00000000 1.0
Ge Ge10 1 0.50000000 0.99416900 0.50000000 1.0
Ge Ge11 1 0.50000000 0.88125500 0.50000000 1.0
Ge Ge12 1 0.00000000 0.99389750 0.00000000 1.0
Ge Ge13 1 0.00000000 0.88109150 0.00000000 1.0
Ge Ge14 1 0.00000000 0.66896400 0.00000000 1.0
Ge Ge15 1 0.50000000 0.73608000 0.00000000 1.0
Pt Pt16 1 0.50000000 0.05809800 0.00000000 1.0
Pt Pt17 1 0.00000000 0.55809800 0.00000000 1.0
|
8,660 | 22,966 |
mp-8696
| -1.794227 | 3.5665 |
K3Na(SeO4)2
| 0.00338 |
['K', 'Na', 'O', 'Se']
|
# generated using pymatgen
data_K3Na(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98156367
_cell_length_b 5.98156367
_cell_length_c 7.66845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999638
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na(SeO4)2
_chemical_formula_sum 'K3 Na1 Se2 O8'
_cell_volume 237.61181829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
K K1 1 0.66666700 0.33333300 0.17054700 1
K K2 1 0.33333300 0.66666700 0.82945300 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.66666700 0.33333300 0.72542300 1
Se Se5 1 0.33333300 0.66666700 0.27457700 1
O O6 1 0.36328800 0.18164400 0.80383800 1
O O7 1 0.81835600 0.18164400 0.80383800 1
O O8 1 0.81835600 0.63671200 0.80383800 1
O O9 1 0.18164400 0.81835600 0.19616200 1
O O10 1 0.63671200 0.81835600 0.19616200 1
O O11 1 0.18164400 0.36328800 0.19616200 1
O O12 1 0.33333300 0.66666700 0.49038700 1
O O13 1 0.66666700 0.33333300 0.50961300 1
| 164 | 164 |
# generated using pymatgen
data_K3Na(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98156367
_cell_length_b 5.98156367
_cell_length_c 7.66845600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na(SeO4)2
_chemical_formula_sum 'K3 Na1 Se2 O8'
_cell_volume 237.61180943
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
K K1 1 0.66666667 0.33333333 0.17054700 1.0
K K2 1 0.33333333 0.66666667 0.82945300 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.66666667 0.33333333 0.72542300 1.0
Se Se5 1 0.33333333 0.66666667 0.27457700 1.0
O O6 1 0.36328800 0.18164400 0.80383800 1.0
O O7 1 0.81835600 0.18164400 0.80383800 1.0
O O8 1 0.81835600 0.63671200 0.80383800 1.0
O O9 1 0.18164400 0.81835600 0.19616200 1.0
O O10 1 0.63671200 0.81835600 0.19616200 1.0
O O11 1 0.18164400 0.36328800 0.19616200 1.0
O O12 1 0.33333333 0.66666667 0.49038700 1.0
O O13 1 0.66666667 0.33333333 0.50961300 1.0
|
8,661 | 3,092 |
mp-1182867
| -2.68271 | 2.9838 |
AlWO4
| 0 |
['Al', 'O', 'W']
|
# generated using pymatgen
data_AlWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53280900
_cell_length_b 4.53280900
_cell_length_c 3.09012700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.50791229
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlWO4
_chemical_formula_sum 'Al1 W1 O4'
_cell_volume 63.48835929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.00000000 1
W W1 1 0.00000000 0.00000000 0.50000000 1
O O2 1 0.30589800 0.30589800 0.50000000 1
O O3 1 0.69410200 0.69410200 0.50000000 1
O O4 1 0.79463800 0.20536200 0.00000000 1
O O5 1 0.20536200 0.79463800 0.00000000 1
| 65 | 65 |
# generated using pymatgen
data_AlWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38188400
_cell_length_b 6.43870999
_cell_length_c 3.09012700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlWO4
_chemical_formula_sum 'Al2 W2 O8'
_cell_volume 126.97671839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.00000000 1.0
W W2 1 0.00000000 0.00000000 0.50000000 1.0
W W3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.30589800 0.00000000 0.50000000 1.0
O O5 1 0.69410200 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.70536200 0.00000000 1.0
O O7 1 0.50000000 0.29463800 0.00000000 1.0
O O8 1 0.80589800 0.50000000 0.50000000 1.0
O O9 1 0.19410200 0.50000000 0.50000000 1.0
O O10 1 0.00000000 0.20536200 0.00000000 1.0
O O11 1 0.00000000 0.79463800 0.00000000 1.0
|
8,662 | 21,288 |
mp-20310
| -1.105225 | 1.6262 |
LiInSe2
| 0.001243 |
['Li', 'In', 'Se']
|
# generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94212500
_cell_length_b 7.33774400
_cell_length_c 8.57463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInSe2
_chemical_formula_sum 'Li4 In4 Se8'
_cell_volume 436.78782696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99819300 0.58780300 0.87552500 1
Li Li1 1 0.49819300 0.41219700 0.12447500 1
Li Li2 1 0.49819300 0.91219700 0.37552500 1
Li Li3 1 0.99819300 0.08780300 0.62447500 1
In In4 1 0.99927300 0.57963200 0.37379900 1
In In5 1 0.49927300 0.42036800 0.62620100 1
In In6 1 0.49927300 0.92036800 0.87379900 1
In In7 1 0.99927300 0.07963200 0.12620100 1
Se Se8 1 0.61938500 0.08018700 0.12934600 1
Se Se9 1 0.11938500 0.91981300 0.87065400 1
Se Se10 1 0.11938500 0.41981300 0.62934600 1
Se Se11 1 0.61938500 0.58018700 0.37065400 1
Se Se12 1 0.12594900 0.41752100 0.12046500 1
Se Se13 1 0.62594900 0.58247900 0.87953500 1
Se Se14 1 0.62594900 0.08247900 0.62046500 1
Se Se15 1 0.12594900 0.91752100 0.37953500 1
| 33 | 33 |
# generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94212500
_cell_length_b 7.33774400
_cell_length_c 8.57463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInSe2
_chemical_formula_sum 'Li4 In4 Se8'
_cell_volume 436.78782696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99819300 0.58780300 0.87552500 1.0
Li Li1 1 0.49819300 0.41219700 0.12447500 1.0
Li Li2 1 0.49819300 0.91219700 0.37552500 1.0
Li Li3 1 0.99819300 0.08780300 0.62447500 1.0
In In4 1 0.99927300 0.57963200 0.37379900 1.0
In In5 1 0.49927300 0.42036800 0.62620100 1.0
In In6 1 0.49927300 0.92036800 0.87379900 1.0
In In7 1 0.99927300 0.07963200 0.12620100 1.0
Se Se8 1 0.61938500 0.08018700 0.12934600 1.0
Se Se9 1 0.11938500 0.91981300 0.87065400 1.0
Se Se10 1 0.11938500 0.41981300 0.62934600 1.0
Se Se11 1 0.61938500 0.58018700 0.37065400 1.0
Se Se12 1 0.12594900 0.41752100 0.12046500 1.0
Se Se13 1 0.62594900 0.58247900 0.87953500 1.0
Se Se14 1 0.62594900 0.08247900 0.62046500 1.0
Se Se15 1 0.12594900 0.91752100 0.37953500 1.0
|
8,663 | 31,752 |
mp-1226560
| -0.379267 | 0 |
CeYNi4
| 0.023681 |
['Ce', 'Ni', 'Y']
|
# generated using pymatgen
data_CeYNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07789219
_cell_length_b 5.07789219
_cell_length_c 5.07789219
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYNi4
_chemical_formula_sum 'Ce1 Y1 Ni4'
_cell_volume 92.58389117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62502800 0.62502800 0.12491500 1
Ni Ni3 1 0.62502800 0.12491500 0.62502800 1
Ni Ni4 1 0.12491500 0.62502800 0.62502800 1
Ni Ni5 1 0.62502800 0.62502800 0.62502800 1
| 216 | 216 |
# generated using pymatgen
data_CeYNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18122400
_cell_length_b 7.18122400
_cell_length_c 7.18122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYNi4
_chemical_formula_sum 'Ce4 Y4 Ni16'
_cell_volume 370.33556521
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.25000000 1.0
Ce Ce1 1 0.75000000 0.75000000 0.75000000 1.0
Ce Ce2 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce3 1 0.25000000 0.75000000 0.25000000 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
Ni Ni8 1 0.62502833 0.12502833 0.87497167 1.0
Ni Ni9 1 0.87497167 0.87497167 0.37497167 1.0
Ni Ni10 1 0.87497167 0.12502833 0.62502833 1.0
Ni Ni11 1 0.62502833 0.87497167 0.12502833 1.0
Ni Ni12 1 0.62502833 0.62502833 0.37497167 1.0
Ni Ni13 1 0.87497167 0.37497167 0.87497167 1.0
Ni Ni14 1 0.87497167 0.62502833 0.12502833 1.0
Ni Ni15 1 0.62502833 0.37497167 0.62502833 1.0
Ni Ni16 1 0.12502833 0.12502833 0.37497167 1.0
Ni Ni17 1 0.37497167 0.87497167 0.87497167 1.0
Ni Ni18 1 0.37497167 0.12502833 0.12502833 1.0
Ni Ni19 1 0.12502833 0.87497167 0.62502833 1.0
Ni Ni20 1 0.12502833 0.62502833 0.87497167 1.0
Ni Ni21 1 0.37497167 0.37497167 0.37497167 1.0
Ni Ni22 1 0.37497167 0.62502833 0.62502833 1.0
Ni Ni23 1 0.12502833 0.37497167 0.12502833 1.0
|
8,664 | 38,907 |
mp-754430
| -1.867478 | 0 |
Mn7O12
| 0.047873 |
['Mn', 'O']
|
# generated using pymatgen
data_Mn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38448109
_cell_length_b 6.38539944
_cell_length_c 6.38462268
_cell_angle_alpha 109.42239321
_cell_angle_beta 109.36109426
_cell_angle_gamma 109.63649985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7O12
_chemical_formula_sum 'Mn7 O12'
_cell_volume 200.35078003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997400 0.49999100 0.50000500 1
Mn Mn1 1 0.00000200 0.50004800 0.00002300 1
Mn Mn2 1 0.99999800 0.99997400 0.49995600 1
Mn Mn3 1 0.49999400 0.50001300 0.50003000 1
Mn Mn4 1 0.50002500 0.00002900 0.50004000 1
Mn Mn5 1 0.50002100 0.49999800 0.99998800 1
Mn Mn6 1 0.49996900 0.99996000 0.99999300 1
O O7 1 0.18951000 0.87346300 0.68403200 1
O O8 1 0.12655600 0.31584400 0.81072200 1
O O9 1 0.18944500 0.50546200 0.31600400 1
O O10 1 0.31615100 0.81054300 0.12670200 1
O O11 1 0.49485900 0.68412000 0.81070000 1
O O12 1 0.31611800 0.18935000 0.50550700 1
O O13 1 0.68389000 0.81064200 0.49448300 1
O O14 1 0.50514300 0.31587700 0.18929300 1
O O15 1 0.68386400 0.18946100 0.87331000 1
O O16 1 0.81054500 0.49453600 0.68398700 1
O O17 1 0.87344300 0.68415400 0.18926700 1
O O18 1 0.81049400 0.12653500 0.31596000 1
| 204 | 204 |
# generated using pymatgen
data_Mn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37237580
_cell_length_b 7.37237580
_cell_length_c 7.37237580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7O12
_chemical_formula_sum 'Mn14 O24'
_cell_volume 400.70281572
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.75000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn10 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.25000000 1.0
O O14 1 0.50000000 0.68944950 0.18394350 1.0
O O15 1 0.31055050 0.81605650 0.50000000 1.0
O O16 1 0.50000000 0.68944950 0.81605650 1.0
O O17 1 0.31605650 0.00000000 0.81055050 1.0
O O18 1 0.31055050 0.18394350 0.50000000 1.0
O O19 1 0.81605650 0.50000000 0.68944950 1.0
O O20 1 0.68394350 0.00000000 0.81055050 1.0
O O21 1 0.18944950 0.31605650 0.00000000 1.0
O O22 1 0.18394350 0.50000000 0.68944950 1.0
O O23 1 0.00000000 0.81055050 0.68394350 1.0
O O24 1 0.18944950 0.68394350 0.00000000 1.0
O O25 1 0.00000000 0.81055050 0.31605650 1.0
O O26 1 0.00000000 0.18944950 0.68394350 1.0
O O27 1 0.81055050 0.31605650 0.00000000 1.0
O O28 1 0.00000000 0.18944950 0.31605650 1.0
O O29 1 0.81605650 0.50000000 0.31055050 1.0
O O30 1 0.81055050 0.68394350 0.00000000 1.0
O O31 1 0.31605650 0.00000000 0.18944950 1.0
O O32 1 0.18394350 0.50000000 0.31055050 1.0
O O33 1 0.68944950 0.81605650 0.50000000 1.0
O O34 1 0.68394350 0.00000000 0.18944950 1.0
O O35 1 0.50000000 0.31055050 0.18394350 1.0
O O36 1 0.68944950 0.18394350 0.50000000 1.0
O O37 1 0.50000000 0.31055050 0.81605650 1.0
|
8,665 | 4,028 |
mp-1029418
| -1.089742 | 3.71 |
KSi2N3
| 0 |
['K', 'N', 'Si']
|
# generated using pymatgen
data_KSi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56904408
_cell_length_b 5.56904408
_cell_length_c 5.04230000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.40307307
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSi2N3
_chemical_formula_sum 'K2 Si4 N6'
_cell_volume 137.55823631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35055000 0.35055000 0.51771600 1
K K1 1 0.64945000 0.64945000 0.01771600 1
Si Si2 1 0.68479400 0.03328000 0.51033200 1
Si Si3 1 0.03328000 0.68479400 0.51033200 1
Si Si4 1 0.31520600 0.96672000 0.01033200 1
Si Si5 1 0.96672000 0.31520600 0.01033200 1
N N6 1 0.64286900 0.11922300 0.17506000 1
N N7 1 0.11922300 0.64286900 0.17506000 1
N N8 1 0.35713100 0.88077700 0.67506000 1
N N9 1 0.88077700 0.35713100 0.67506000 1
N N10 1 0.17241600 0.17241600 0.02349900 1
N N11 1 0.82758400 0.82758400 0.52349900 1
| 36 | 36 |
# generated using pymatgen
data_KSi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70292200
_cell_length_b 9.56732400
_cell_length_c 5.04230000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSi2N3
_chemical_formula_sum 'K4 Si8 N12'
_cell_volume 275.11647262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35055000 0.00000000 0.51771600 1.0
K K1 1 0.64945000 0.00000000 0.01771600 1.0
K K2 1 0.85055000 0.50000000 0.51771600 1.0
K K3 1 0.14945000 0.50000000 0.01771600 1.0
Si Si4 1 0.35903700 0.32575700 0.51033200 1.0
Si Si5 1 0.35903700 0.67424300 0.51033200 1.0
Si Si6 1 0.64096300 0.67424300 0.01033200 1.0
Si Si7 1 0.64096300 0.32575700 0.01033200 1.0
Si Si8 1 0.85903700 0.82575700 0.51033200 1.0
Si Si9 1 0.85903700 0.17424300 0.51033200 1.0
Si Si10 1 0.14096300 0.17424300 0.01033200 1.0
Si Si11 1 0.14096300 0.82575700 0.01033200 1.0
N N12 1 0.38104600 0.26182300 0.17506000 1.0
N N13 1 0.38104600 0.73817700 0.17506000 1.0
N N14 1 0.61895400 0.73817700 0.67506000 1.0
N N15 1 0.61895400 0.26182300 0.67506000 1.0
N N16 1 0.17241600 0.00000000 0.02349900 1.0
N N17 1 0.82758400 0.00000000 0.52349900 1.0
N N18 1 0.88104600 0.76182300 0.17506000 1.0
N N19 1 0.88104600 0.23817700 0.17506000 1.0
N N20 1 0.11895400 0.23817700 0.67506000 1.0
N N21 1 0.11895400 0.76182300 0.67506000 1.0
N N22 1 0.67241600 0.50000000 0.02349900 1.0
N N23 1 0.32758400 0.50000000 0.52349900 1.0
|
8,666 | 38,165 |
mp-1215461
| -1.045363 | 0 |
Zr2As3S
| 0.045526 |
['As', 'S', 'Zr']
|
# generated using pymatgen
data_Zr2As3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78065900
_cell_length_b 3.78065900
_cell_length_c 8.02628700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2As3S
_chemical_formula_sum 'Zr2 As3 S1'
_cell_volume 114.72278994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72860100 1
Zr Zr1 1 0.00000000 0.00000000 0.27023900 1
As As2 1 0.50000000 0.00000000 0.99856100 1
As As3 1 0.00000000 0.50000000 0.99856100 1
As As4 1 0.50000000 0.50000000 0.37888700 1
S S5 1 0.00000000 0.00000000 0.62515000 1
| 99 | 99 |
# generated using pymatgen
data_Zr2As3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78065900
_cell_length_b 3.78065900
_cell_length_c 8.02628700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2As3S
_chemical_formula_sum 'Zr2 As3 S1'
_cell_volume 114.72278994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72860100 1.0
Zr Zr1 1 0.00000000 0.00000000 0.27023900 1.0
As As2 1 0.50000000 0.00000000 0.99856100 1.0
As As3 1 0.00000000 0.50000000 0.99856100 1.0
As As4 1 0.50000000 0.50000000 0.37888700 1.0
S S5 1 0.00000000 0.00000000 0.62515000 1.0
|
8,667 | 2,625 |
mp-11985
| -0.374758 | 0 |
LaMgTl
| 0 |
['La', 'Mg', 'Tl']
|
# generated using pymatgen
data_LaMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87727142
_cell_length_b 7.87727142
_cell_length_c 4.85592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999517
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgTl
_chemical_formula_sum 'La3 Mg3 Tl3'
_cell_volume 260.94789401
_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
La La0 1 0.57418500 0.57418500 0.00000000 1
La La1 1 0.42581500 0.00000000 0.00000000 1
La La2 1 0.00000000 0.42581500 0.00000000 1
Mg Mg3 1 0.00000000 0.75781100 0.50000000 1
Mg Mg4 1 0.24218900 0.24218900 0.50000000 1
Mg Mg5 1 0.75781100 0.00000000 0.50000000 1
Tl Tl6 1 0.33333300 0.66666700 0.50000000 1
Tl Tl7 1 0.00000000 0.00000000 0.00000000 1
Tl Tl8 1 0.66666700 0.33333300 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_LaMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87727142
_cell_length_b 7.87727142
_cell_length_c 4.85592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgTl
_chemical_formula_sum 'La3 Mg3 Tl3'
_cell_volume 260.94788101
_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
La La0 1 0.57418500 0.57418500 0.00000000 1.0
La La1 1 0.42581500 0.00000000 0.00000000 1.0
La La2 1 0.00000000 0.42581500 0.00000000 1.0
Mg Mg3 1 0.00000000 0.75781100 0.50000000 1.0
Mg Mg4 1 0.24218900 0.24218900 0.50000000 1.0
Mg Mg5 1 0.75781100 0.00000000 0.50000000 1.0
Tl Tl6 1 0.33333333 0.66666667 0.50000000 1.0
Tl Tl7 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.66666667 0.33333333 0.50000000 1.0
|
8,668 | 24,665 |
mp-1214761
| -0.422872 | 0 |
Ba(As3Ru)4
| 0.007792 |
['As', 'Ba', 'Ru']
|
# generated using pymatgen
data_Ba(As3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48927857
_cell_length_b 7.48927857
_cell_length_c 7.48927857
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(As3Ru)4
_chemical_formula_sum 'Ba1 As12 Ru4'
_cell_volume 323.36876219
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As1 1 0.84762700 0.64684100 0.49446800 1
As As2 1 0.15237300 0.35315900 0.50553200 1
As As3 1 0.15237300 0.64684100 0.79921500 1
As As4 1 0.84762700 0.35315900 0.20078500 1
As As5 1 0.64684100 0.49446800 0.84762700 1
As As6 1 0.35315900 0.50553200 0.15237300 1
As As7 1 0.64684100 0.79921500 0.15237300 1
As As8 1 0.35315900 0.20078500 0.84762700 1
As As9 1 0.49446800 0.84762700 0.64684100 1
As As10 1 0.50553200 0.15237300 0.35315900 1
As As11 1 0.20078500 0.84762700 0.35315900 1
As As12 1 0.79921500 0.15237300 0.64684100 1
Ru Ru13 1 0.50000000 0.50000000 0.50000000 1
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1
Ru Ru15 1 0.00000000 0.50000000 0.00000000 1
Ru Ru16 1 0.00000000 0.00000000 0.50000000 1
| 204 | 204 |
# generated using pymatgen
data_Ba(As3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64787400
_cell_length_b 8.64787400
_cell_length_c 8.64787400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(As3Ru)4
_chemical_formula_sum 'Ba2 As24 Ru8'
_cell_volume 646.73752378
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As2 1 0.34762700 0.50000000 0.14684100 1.0
As As3 1 0.15237300 0.00000000 0.35315900 1.0
As As4 1 0.15237300 0.00000000 0.64684100 1.0
As As5 1 0.34762700 0.50000000 0.85315900 1.0
As As6 1 0.50000000 0.14684100 0.34762700 1.0
As As7 1 0.00000000 0.35315900 0.15237300 1.0
As As8 1 0.00000000 0.64684100 0.15237300 1.0
As As9 1 0.50000000 0.85315900 0.34762700 1.0
As As10 1 0.14684100 0.34762700 0.50000000 1.0
As As11 1 0.35315900 0.15237300 0.00000000 1.0
As As12 1 0.85315900 0.34762700 0.50000000 1.0
As As13 1 0.64684100 0.15237300 0.00000000 1.0
As As14 1 0.84762700 0.00000000 0.64684100 1.0
As As15 1 0.65237300 0.50000000 0.85315900 1.0
As As16 1 0.65237300 0.50000000 0.14684100 1.0
As As17 1 0.84762700 0.00000000 0.35315900 1.0
As As18 1 0.00000000 0.64684100 0.84762700 1.0
As As19 1 0.50000000 0.85315900 0.65237300 1.0
As As20 1 0.50000000 0.14684100 0.65237300 1.0
As As21 1 0.00000000 0.35315900 0.84762700 1.0
As As22 1 0.64684100 0.84762700 0.00000000 1.0
As As23 1 0.85315900 0.65237300 0.50000000 1.0
As As24 1 0.35315900 0.84762700 0.00000000 1.0
As As25 1 0.14684100 0.65237300 0.50000000 1.0
Ru Ru26 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru27 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru28 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru29 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru30 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru31 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru32 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru33 1 0.75000000 0.25000000 0.75000000 1.0
|
8,669 | 23,808 |
mp-20633
| -1.293878 | 0 |
PbO2
| 0.005769 |
['O', 'Pb']
|
# generated using pymatgen
data_PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10077100
_cell_length_b 5.57847300
_cell_length_c 6.07261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO2
_chemical_formula_sum 'Pb4 O8'
_cell_volume 172.79333275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.75000000 0.17594200 1
Pb Pb1 1 0.00000000 0.25000000 0.32405800 1
Pb Pb2 1 0.50000000 0.25000000 0.82405800 1
Pb Pb3 1 0.00000000 0.75000000 0.67594200 1
O O4 1 0.26659100 0.42770400 0.09645700 1
O O5 1 0.76659100 0.57229600 0.40354300 1
O O6 1 0.23340900 0.92770400 0.40354300 1
O O7 1 0.73340900 0.07229600 0.09645700 1
O O8 1 0.26659100 0.92770400 0.90354300 1
O O9 1 0.76659100 0.07229600 0.59645700 1
O O10 1 0.23340900 0.42770400 0.59645700 1
O O11 1 0.73340900 0.57229600 0.90354300 1
| 60 | 60 |
# generated using pymatgen
data_PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10077100
_cell_length_b 5.57847300
_cell_length_c 6.07261600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbO2
_chemical_formula_sum 'Pb4 O8'
_cell_volume 172.79333275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.75000000 0.82405800 1.0
Pb Pb1 1 0.00000000 0.25000000 0.67594200 1.0
Pb Pb2 1 0.50000000 0.25000000 0.17594200 1.0
Pb Pb3 1 0.00000000 0.75000000 0.32405800 1.0
O O4 1 0.26659100 0.42770400 0.90354300 1.0
O O5 1 0.76659100 0.57229600 0.59645700 1.0
O O6 1 0.23340900 0.92770400 0.59645700 1.0
O O7 1 0.73340900 0.07229600 0.90354300 1.0
O O8 1 0.26659100 0.92770400 0.09645700 1.0
O O9 1 0.76659100 0.07229600 0.40354300 1.0
O O10 1 0.23340900 0.42770400 0.40354300 1.0
O O11 1 0.73340900 0.57229600 0.09645700 1.0
|
8,670 | 2,446 |
mp-865472
| -0.518351 | 0 |
VSiTc2
| 0 |
['V', 'Si', 'Tc']
|
# generated using pymatgen
data_VSiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23800631
_cell_length_b 4.23800631
_cell_length_c 4.23800631
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSiTc2
_chemical_formula_sum 'V1 Si1 Tc2'
_cell_volume 53.82323523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_VSiTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99344600
_cell_length_b 5.99344600
_cell_length_c 5.99344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSiTc2
_chemical_formula_sum 'V4 Si4 Tc8'
_cell_volume 215.29294102
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.50000000 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Si Si6 1 0.50000000 0.50000000 0.50000000 1.0
Si Si7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
8,671 | 40,222 |
mp-1224156
| -0.529406 | 0 |
Ho2MnGe4
| 0.054593 |
['Ge', 'Ho', 'Mn']
|
# generated using pymatgen
data_Ho2MnGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20165000
_cell_length_b 4.23780200
_cell_length_c 8.01525490
_cell_angle_alpha 74.67115999
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MnGe4
_chemical_formula_sum 'Ho2 Mn1 Ge4'
_cell_volume 137.64045380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.89642200 0.20715500 1
Ho Ho1 1 0.75000000 0.10088300 0.79823400 1
Mn Mn2 1 0.25000000 0.69577500 0.60844900 1
Ge Ge3 1 0.25000000 0.54545000 0.90910000 1
Ge Ge4 1 0.75000000 0.43600500 0.12799100 1
Ge Ge5 1 0.25000000 0.25697600 0.48604700 1
Ge Ge6 1 0.75000000 0.75448800 0.49102300 1
| 38 | 38 |
# generated using pymatgen
data_Ho2MnGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23780200
_cell_length_b 15.46021600
_cell_length_c 4.20165000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MnGe4
_chemical_formula_sum 'Ho4 Mn2 Ge8'
_cell_volume 275.28090755
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.39642300 0.50000000 1.0
Ho Ho1 1 0.00000000 0.10088350 0.00000000 1.0
Ho Ho2 1 0.00000000 0.89642300 0.50000000 1.0
Ho Ho3 1 0.50000000 0.60088350 0.00000000 1.0
Mn Mn4 1 0.50000000 0.19577600 0.50000000 1.0
Mn Mn5 1 0.00000000 0.69577600 0.50000000 1.0
Ge Ge6 1 0.50000000 0.04545050 0.50000000 1.0
Ge Ge7 1 0.00000000 0.43600500 0.00000000 1.0
Ge Ge8 1 0.00000000 0.25697700 0.50000000 1.0
Ge Ge9 1 0.50000000 0.25448900 0.00000000 1.0
Ge Ge10 1 0.00000000 0.54545050 0.50000000 1.0
Ge Ge11 1 0.50000000 0.93600500 0.00000000 1.0
Ge Ge12 1 0.50000000 0.75697700 0.50000000 1.0
Ge Ge13 1 0.00000000 0.75448900 0.00000000 1.0
|
8,672 | 30,809 |
mp-22905
| -2.116449 | 6.3951 |
LiCl
| 0.020475 |
['Li', 'Cl']
|
# generated using pymatgen
data_LiCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64354305
_cell_length_b 3.64354305
_cell_length_c 3.64354305
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCl
_chemical_formula_sum 'Li1 Cl1'
_cell_volume 34.20241080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_LiCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15274800
_cell_length_b 5.15274800
_cell_length_c 5.15274800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCl
_chemical_formula_sum 'Li4 Cl4'
_cell_volume 136.80964289
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl6 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl7 1 0.50000000 0.00000000 0.00000000 1.0
|
8,673 | 11,668 |
mp-1217777
| -0.29581 | 0 |
SrZnIn3
| 0 |
['In', 'Sr', 'Zn']
|
# generated using pymatgen
data_SrZnIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95110400
_cell_length_b 6.95110400
_cell_length_c 6.95110400
_cell_angle_alpha 140.40452940
_cell_angle_beta 140.40452940
_cell_angle_gamma 57.23959058
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnIn3
_chemical_formula_sum 'Sr1 Zn1 In3'
_cell_volume 135.28756166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00382000 0.00382000 0.00000000 1
Zn Zn1 1 0.61389100 0.61389100 0.00000000 1
In In2 1 0.74247100 0.24247100 0.50000000 1
In In3 1 0.24247100 0.74247100 0.50000000 1
In In4 1 0.39734700 0.39734700 0.00000000 1
| 107 | 107 |
# generated using pymatgen
data_SrZnIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70868800
_cell_length_b 4.70868800
_cell_length_c 12.20360200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnIn3
_chemical_formula_sum 'Sr2 Zn2 In6'
_cell_volume 270.57512367
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00382000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50382000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.11389100 1.0
Zn Zn3 1 0.00000000 0.00000000 0.61389100 1.0
In In4 1 0.50000000 0.00000000 0.24247100 1.0
In In5 1 0.00000000 0.50000000 0.24247100 1.0
In In6 1 0.00000000 0.00000000 0.39734700 1.0
In In7 1 0.00000000 0.50000000 0.74247100 1.0
In In8 1 0.50000000 0.00000000 0.74247100 1.0
In In9 1 0.50000000 0.50000000 0.89734700 1.0
|
8,674 | 11,128 |
mp-1189408
| -3.612132 | 3.8295 |
Sr2HoTaO6
| 0 |
['Ho', 'O', 'Sr', 'Ta']
|
# generated using pymatgen
data_Sr2HoTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95154500
_cell_length_b 5.82492700
_cell_length_c 10.13558072
_cell_angle_alpha 55.05502541
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoTaO6
_chemical_formula_sum 'Sr4 Ho2 Ta2 O12'
_cell_volume 288.02163581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45817900 0.24149200 0.74798200 1
Sr Sr1 1 0.54182100 0.75850800 0.25201800 1
Sr Sr2 1 0.95817900 0.75850800 0.75201800 1
Sr Sr3 1 0.04182100 0.24149200 0.24798200 1
Ho Ho4 1 0.00000000 0.50000000 0.50000000 1
Ho Ho5 1 0.50000000 0.50000000 0.00000000 1
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1
Ta Ta7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.02545300 0.31504100 0.76455300 1
O O9 1 0.97454700 0.68495900 0.23544700 1
O O10 1 0.52545300 0.68495900 0.73544700 1
O O11 1 0.47454700 0.31504100 0.26455300 1
O O12 1 0.72633400 0.84932700 0.95425400 1
O O13 1 0.27366600 0.15067300 0.04574600 1
O O14 1 0.22633400 0.15067300 0.54574600 1
O O15 1 0.77366600 0.84932700 0.45425400 1
O O16 1 0.19755700 0.76389200 0.96070700 1
O O17 1 0.80244300 0.23610800 0.03929300 1
O O18 1 0.69755700 0.23610800 0.53929300 1
O O19 1 0.30244300 0.76389200 0.46070700 1
| 14 | 14 |
# generated using pymatgen
data_Sr2HoTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82492700
_cell_length_b 5.95154500
_cell_length_c 10.13558072
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.94497459
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoTaO6
_chemical_formula_sum 'Sr4 Ho2 Ta2 O12'
_cell_volume 288.02163594
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75850800 0.54182100 0.74798200 1.0
Sr Sr1 1 0.24149200 0.45817900 0.25201800 1.0
Sr Sr2 1 0.24149200 0.04182100 0.75201800 1.0
Sr Sr3 1 0.75850800 0.95817900 0.24798200 1.0
Ho Ho4 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho5 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.68495900 0.97454700 0.76455300 1.0
O O9 1 0.31504100 0.02545300 0.23544700 1.0
O O10 1 0.31504100 0.47454700 0.73544700 1.0
O O11 1 0.68495900 0.52545300 0.26455300 1.0
O O12 1 0.15067300 0.27366600 0.95425400 1.0
O O13 1 0.84932700 0.72633400 0.04574600 1.0
O O14 1 0.84932700 0.77366600 0.54574600 1.0
O O15 1 0.15067300 0.22633400 0.45425400 1.0
O O16 1 0.23610800 0.80244300 0.96070700 1.0
O O17 1 0.76389200 0.19755700 0.03929300 1.0
O O18 1 0.76389200 0.30244300 0.53929300 1.0
O O19 1 0.23610800 0.69755700 0.46070700 1.0
|
8,675 | 7,908 |
mp-754363
| -3.536362 | 3.5468 |
Ba2HfO4
| 0 |
['Ba', 'Hf', 'O']
|
# generated using pymatgen
data_Ba2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42959696
_cell_length_b 7.42959696
_cell_length_c 7.42959696
_cell_angle_alpha 147.20834798
_cell_angle_beta 147.20834798
_cell_angle_gamma 47.05538778
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HfO4
_chemical_formula_sum 'Ba2 Hf1 O4'
_cell_volume 119.83853353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35268100 0.35268100 0.00000000 1
Ba Ba1 1 0.64731900 0.64731900 0.00000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.15506800 0.15506800 0.00000000 1
O O6 1 0.84493200 0.84493200 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_Ba2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19432800
_cell_length_b 4.19432800
_cell_length_c 13.62390800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HfO4
_chemical_formula_sum 'Ba4 Hf2 O8'
_cell_volume 239.67706702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64731900 1.0
Ba Ba1 1 0.50000000 0.50000000 0.85268100 1.0
Ba Ba2 1 0.50000000 0.50000000 0.14731900 1.0
Ba Ba3 1 0.00000000 0.00000000 0.35268100 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.84493200 1.0
O O9 1 0.50000000 0.50000000 0.65506800 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.50000000 0.34493200 1.0
O O13 1 0.00000000 0.00000000 0.15506800 1.0
|
8,676 | 191 |
mp-864920
| -0.607485 | 0 |
MgZrAu2
| 0 |
['Mg', 'Zr', 'Au']
|
# generated using pymatgen
data_MgZrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77293259
_cell_length_b 4.77293259
_cell_length_c 4.77293259
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrAu2
_chemical_formula_sum 'Mg1 Zr1 Au2'
_cell_volume 76.88487348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_MgZrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74994600
_cell_length_b 6.74994600
_cell_length_c 6.74994600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrAu2
_chemical_formula_sum 'Mg4 Zr4 Au8'
_cell_volume 307.53949408
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 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
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,677 | 4,976 |
mp-867917
| -0.371157 | 0 |
CuGeRh2
| 0 |
['Cu', 'Ge', 'Rh']
|
# generated using pymatgen
data_CuGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24582408
_cell_length_b 4.24582408
_cell_length_c 4.24582408
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGeRh2
_chemical_formula_sum 'Cu1 Ge1 Rh2'
_cell_volume 54.12164523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1
Ge Ge1 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
| 225 | 225 |
# generated using pymatgen
data_CuGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00450200
_cell_length_b 6.00450200
_cell_length_c 6.00450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGeRh2
_chemical_formula_sum 'Cu4 Ge4 Rh8'
_cell_volume 216.48658063
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge7 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
|
8,678 | 32,784 |
mp-1228495
| -2.179451 | 0 |
Ba2NbCu2Pb2ClO8
| 0.026159 |
['Ba', 'Cl', 'Cu', 'Nb', 'O', 'Pb']
|
# generated using pymatgen
data_Ba2NbCu2Pb2ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01077821
_cell_length_b 4.01077821
_cell_length_c 15.94887300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.09460916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbCu2Pb2ClO8
_chemical_formula_sum 'Ba2 Nb1 Cu2 Pb2 Cl1 O8'
_cell_volume 256.55867279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50081600 0.50081600 0.34905100 1
Ba Ba1 1 0.50081600 0.50081600 0.65094900 1
Nb Nb2 1 0.98752300 0.98752300 0.50000000 1
Cu Cu3 1 0.99994500 0.99994500 0.22214300 1
Cu Cu4 1 0.99994500 0.99994500 0.77785700 1
Pb Pb5 1 0.49989900 0.49989900 0.11903500 1
Pb Pb6 1 0.49989900 0.49989900 0.88096500 1
Cl Cl7 1 0.99977000 0.99977000 0.00000000 1
O O8 1 0.99934700 0.49979300 0.21104300 1
O O9 1 0.49979300 0.99934700 0.21104300 1
O O10 1 0.99934700 0.49979300 0.78895700 1
O O11 1 0.49979300 0.99934700 0.78895700 1
O O12 1 0.99344800 0.99344800 0.37472900 1
O O13 1 0.99344800 0.99344800 0.62527100 1
O O14 1 0.95463800 0.47857100 0.50000000 1
O O15 1 0.47857100 0.95463800 0.50000000 1
| 38 | 38 |
# generated using pymatgen
data_Ba2NbCu2Pb2ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66741201
_cell_length_b 5.67677801
_cell_length_c 15.94887300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbCu2Pb2ClO8
_chemical_formula_sum 'Ba4 Nb2 Cu4 Pb4 Cl2 O16'
_cell_volume 513.11734686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50081600 0.00000000 0.34905100 1.0
Ba Ba1 1 0.50081600 0.00000000 0.65094900 1.0
Ba Ba2 1 0.00081600 0.50000000 0.34905100 1.0
Ba Ba3 1 0.00081600 0.50000000 0.65094900 1.0
Nb Nb4 1 0.98752300 0.00000000 0.50000000 1.0
Nb Nb5 1 0.48752300 0.50000000 0.50000000 1.0
Cu Cu6 1 0.99994500 0.00000000 0.22214300 1.0
Cu Cu7 1 0.99994500 0.00000000 0.77785700 1.0
Cu Cu8 1 0.49994500 0.50000000 0.22214300 1.0
Cu Cu9 1 0.49994500 0.50000000 0.77785700 1.0
Pb Pb10 1 0.49989900 0.00000000 0.11903500 1.0
Pb Pb11 1 0.49989900 0.00000000 0.88096500 1.0
Pb Pb12 1 0.99989900 0.50000000 0.11903500 1.0
Pb Pb13 1 0.99989900 0.50000000 0.88096500 1.0
Cl Cl14 1 0.99977000 0.00000000 0.00000000 1.0
Cl Cl15 1 0.49977000 0.50000000 0.00000000 1.0
O O16 1 0.74957000 0.24977700 0.21104300 1.0
O O17 1 0.74957000 0.75022300 0.21104300 1.0
O O18 1 0.74957000 0.24977700 0.78895700 1.0
O O19 1 0.74957000 0.75022300 0.78895700 1.0
O O20 1 0.99344800 0.00000000 0.37472900 1.0
O O21 1 0.99344800 0.00000000 0.62527100 1.0
O O22 1 0.71660450 0.23803350 0.50000000 1.0
O O23 1 0.71660450 0.76196650 0.50000000 1.0
O O24 1 0.24957000 0.74977700 0.21104300 1.0
O O25 1 0.24957000 0.25022300 0.21104300 1.0
O O26 1 0.24957000 0.74977700 0.78895700 1.0
O O27 1 0.24957000 0.25022300 0.78895700 1.0
O O28 1 0.49344800 0.50000000 0.37472900 1.0
O O29 1 0.49344800 0.50000000 0.62527100 1.0
O O30 1 0.21660450 0.73803350 0.50000000 1.0
O O31 1 0.21660450 0.26196650 0.50000000 1.0
|
8,679 | 44,353 |
mp-628773
| -0.592672 | 0.5121 |
SnSe
| 0.075878 |
['Sn', 'Se']
|
# generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94598806
_cell_length_b 5.94598806
_cell_length_c 6.12512300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.67246411
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn2 Se2'
_cell_volume 137.24063018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16101100 0.83898900 0.25000000 1
Sn Sn1 1 0.83898900 0.16101100 0.75000000 1
Se Se2 1 0.83137200 0.16862800 0.25000000 1
Se Se3 1 0.16862800 0.83137200 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00164800
_cell_length_b 11.19847799
_cell_length_c 6.12512300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnSe
_chemical_formula_sum 'Sn4 Se4'
_cell_volume 274.48125999
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.33898900 0.75000000 1.0
Sn Sn1 1 0.00000000 0.16101100 0.25000000 1.0
Sn Sn2 1 0.00000000 0.83898900 0.75000000 1.0
Sn Sn3 1 0.50000000 0.66101100 0.25000000 1.0
Se Se4 1 0.00000000 0.16862800 0.75000000 1.0
Se Se5 1 0.50000000 0.33137200 0.25000000 1.0
Se Se6 1 0.50000000 0.66862800 0.75000000 1.0
Se Se7 1 0.00000000 0.83137200 0.25000000 1.0
|
8,680 | 31,771 |
mp-1228583
| -0.434851 | 0 |
Ba2Na(FeAs)6
| 0.023893 |
['As', 'Ba', 'Fe', 'Na']
|
# generated using pymatgen
data_Ba2Na(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80283647
_cell_length_b 8.80283647
_cell_length_c 6.99761027
_cell_angle_alpha 67.79618364
_cell_angle_beta 67.79618364
_cell_angle_gamma 36.42256687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Na(FeAs)6
_chemical_formula_sum 'Ba2 Na1 Fe6 As6'
_cell_volume 295.37595060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66199900 0.66199900 0.99967200 1
Ba Ba1 1 0.33800100 0.33800100 0.00032800 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.74873600 0.25126400 0.50000000 1
Fe Fe4 1 0.08336100 0.58325700 0.50099400 1
Fe Fe5 1 0.41674300 0.91663900 0.49900600 1
Fe Fe6 1 0.58325700 0.08336100 0.50099400 1
Fe Fe7 1 0.91663900 0.41674300 0.49900600 1
Fe Fe8 1 0.25126400 0.74873600 0.50000000 1
As As9 1 0.88341900 0.88341900 0.69876100 1
As As10 1 0.21687400 0.21687400 0.69556500 1
As As11 1 0.55093600 0.55093600 0.69891300 1
As As12 1 0.44906400 0.44906400 0.30108700 1
As As13 1 0.78312600 0.78312600 0.30443500 1
As As14 1 0.11658100 0.11658100 0.30123900 1
| 12 | 12 |
# generated using pymatgen
data_Ba2Na(FeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.72381401
_cell_length_b 5.50216000
_cell_length_c 6.99761027
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.44256180
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Na(FeAs)6
_chemical_formula_sum 'Ba4 Na2 Fe12 As12'
_cell_volume 590.75190138
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16199900 0.50000000 0.00032800 1.0
Ba Ba1 1 0.33800100 0.00000000 0.99967200 1.0
Ba Ba2 1 0.66199900 0.00000000 0.00032800 1.0
Ba Ba3 1 0.83800100 0.50000000 0.99967200 1.0
Na Na4 1 0.00000000 0.00000000 0.00000000 1.0
Na Na5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.25126400 0.50000000 1.0
Fe Fe7 1 0.33330900 0.24994800 0.49900600 1.0
Fe Fe8 1 0.16669100 0.74994800 0.50099400 1.0
Fe Fe9 1 0.33330900 0.75005200 0.49900600 1.0
Fe Fe10 1 0.16669100 0.25005200 0.50099400 1.0
Fe Fe11 1 0.00000000 0.74873600 0.50000000 1.0
Fe Fe12 1 0.50000000 0.75126400 0.50000000 1.0
Fe Fe13 1 0.83330900 0.74994800 0.49900600 1.0
Fe Fe14 1 0.66669100 0.24994800 0.50099400 1.0
Fe Fe15 1 0.83330900 0.25005200 0.49900600 1.0
Fe Fe16 1 0.66669100 0.75005200 0.50099400 1.0
Fe Fe17 1 0.50000000 0.24873600 0.50000000 1.0
As As18 1 0.38341900 0.50000000 0.30123900 1.0
As As19 1 0.21687400 0.00000000 0.30443500 1.0
As As20 1 0.05093600 0.50000000 0.30108700 1.0
As As21 1 0.44906400 0.00000000 0.69891300 1.0
As As22 1 0.28312600 0.50000000 0.69556500 1.0
As As23 1 0.11658100 0.00000000 0.69876100 1.0
As As24 1 0.88341900 0.00000000 0.30123900 1.0
As As25 1 0.71687400 0.50000000 0.30443500 1.0
As As26 1 0.55093600 0.00000000 0.30108700 1.0
As As27 1 0.94906400 0.50000000 0.69891300 1.0
As As28 1 0.78312600 0.00000000 0.69556500 1.0
As As29 1 0.61658100 0.50000000 0.69876100 1.0
|
8,681 | 40,152 |
mp-1216254
| -0.003222 | 0 |
Y(MnCo)6
| 0.056102 |
['Co', 'Mn', 'Y']
|
# generated using pymatgen
data_Y(MnCo)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66891700
_cell_length_b 6.28857405
_cell_length_c 6.28857405
_cell_angle_alpha 97.46846372
_cell_angle_beta 111.79102021
_cell_angle_gamma 68.20897979
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(MnCo)6
_chemical_formula_sum 'Y1 Mn6 Co6'
_cell_volume 159.18700674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.63314900 0.36685100 0.63314900 1
Mn Mn2 1 0.36685100 0.63314900 0.36685100 1
Mn Mn3 1 0.00000000 0.36514600 0.36514600 1
Mn Mn4 1 0.00000000 0.63485400 0.63485400 1
Mn Mn5 1 0.50000000 0.78268200 0.78268200 1
Mn Mn6 1 0.50000000 0.21731800 0.21731800 1
Co Co7 1 0.50000000 0.00000000 0.50000000 1
Co Co8 1 0.00000000 0.00000000 0.50000000 1
Co Co9 1 0.50000000 0.50000000 0.00000000 1
Co Co10 1 0.00000000 0.50000000 0.00000000 1
Co Co11 1 0.72716300 0.77283700 0.22716300 1
Co Co12 1 0.27283700 0.22716300 0.77283700 1
| 71 | 71 |
# generated using pymatgen
data_Y(MnCo)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66891700
_cell_length_b 8.22034000
_cell_length_c 8.29529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(MnCo)6
_chemical_formula_sum 'Y2 Mn12 Co12'
_cell_volume 318.37401339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.86685100 0.50000000 1.0
Mn Mn3 1 0.50000000 0.13314900 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.36514600 1.0
Mn Mn5 1 0.00000000 0.00000000 0.63485400 1.0
Mn Mn6 1 0.50000000 0.00000000 0.78268200 1.0
Mn Mn7 1 0.50000000 0.00000000 0.21731800 1.0
Mn Mn8 1 0.00000000 0.36685100 0.00000000 1.0
Mn Mn9 1 0.00000000 0.63314900 0.00000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.86514600 1.0
Mn Mn11 1 0.50000000 0.50000000 0.13485400 1.0
Mn Mn12 1 0.00000000 0.50000000 0.28268200 1.0
Mn Mn13 1 0.00000000 0.50000000 0.71731800 1.0
Co Co14 1 0.75000000 0.25000000 0.75000000 1.0
Co Co15 1 0.25000000 0.25000000 0.75000000 1.0
Co Co16 1 0.25000000 0.75000000 0.75000000 1.0
Co Co17 1 0.75000000 0.75000000 0.75000000 1.0
Co Co18 1 0.00000000 0.27283700 0.50000000 1.0
Co Co19 1 0.00000000 0.72716300 0.50000000 1.0
Co Co20 1 0.25000000 0.75000000 0.25000000 1.0
Co Co21 1 0.75000000 0.75000000 0.25000000 1.0
Co Co22 1 0.75000000 0.25000000 0.25000000 1.0
Co Co23 1 0.25000000 0.25000000 0.25000000 1.0
Co Co24 1 0.50000000 0.77283700 0.00000000 1.0
Co Co25 1 0.50000000 0.22716300 0.00000000 1.0
|
8,682 | 4,344 |
mp-4738
| -0.706981 | 0 |
PrScGe
| 0 |
['Pr', 'Sc', 'Ge']
|
# generated using pymatgen
data_PrScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63021439
_cell_length_b 8.63021439
_cell_length_c 8.63021439
_cell_angle_alpha 150.83801383
_cell_angle_beta 150.83801383
_cell_angle_gamma 41.71266417
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrScGe
_chemical_formula_sum 'Pr2 Sc2 Ge2'
_cell_volume 152.27412449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67644600 0.67644600 0.00000000 1
Pr Pr1 1 0.32355400 0.32355400 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Sc Sc3 1 0.00000000 0.50000000 0.50000000 1
Ge Ge4 1 0.12168600 0.12168600 0.00000000 1
Ge Ge5 1 0.87831400 0.87831400 0.00000000 1
| 139 | 139 |
# generated using pymatgen
data_PrScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34528400
_cell_length_b 4.34528400
_cell_length_c 16.12945801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrScGe
_chemical_formula_sum 'Pr4 Sc4 Ge4'
_cell_volume 304.54824921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.82355400 1.0
Pr Pr1 1 0.00000000 0.00000000 0.67644600 1.0
Pr Pr2 1 0.00000000 0.00000000 0.32355400 1.0
Pr Pr3 1 0.50000000 0.50000000 0.17644600 1.0
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc6 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.87831400 1.0
Ge Ge9 1 0.50000000 0.50000000 0.62168600 1.0
Ge Ge10 1 0.50000000 0.50000000 0.37831400 1.0
Ge Ge11 1 0.00000000 0.00000000 0.12168600 1.0
|
8,683 | 23,117 |
mp-1187720
| -0.603082 | 0 |
Y2AgAu
| 0.004683 |
['Ag', 'Au', 'Y']
|
# generated using pymatgen
data_Y2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12769372
_cell_length_b 5.12769372
_cell_length_c 5.12769372
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AgAu
_chemical_formula_sum 'Y2 Ag1 Au1'
_cell_volume 95.33474991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Y2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25165400
_cell_length_b 7.25165400
_cell_length_c 7.25165400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AgAu
_chemical_formula_sum 'Y8 Ag4 Au4'
_cell_volume 381.33900003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.25000000 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.75000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
Y Y4 1 0.25000000 0.25000000 0.25000000 1.0
Y Y5 1 0.25000000 0.25000000 0.75000000 1.0
Y Y6 1 0.25000000 0.75000000 0.75000000 1.0
Y Y7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
8,684 | 28,039 |
mp-1095674
| -1.965846 | 4.3476 |
Cs2LiBr3
| 0.014718 |
['Br', 'Cs', 'Li']
|
# generated using pymatgen
data_Cs2LiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54098519
_cell_length_b 12.54098519
_cell_length_c 8.24528100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.26640062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiBr3
_chemical_formula_sum 'Cs4 Li2 Br6'
_cell_volume 459.09300266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49472200 0.50527800 0.25000000 1
Cs Cs1 1 0.32259100 0.67740900 0.75000000 1
Cs Cs2 1 0.67740900 0.32259100 0.25000000 1
Cs Cs3 1 0.50527800 0.49472200 0.75000000 1
Li Li4 1 0.85057100 0.14942900 0.25000000 1
Li Li5 1 0.14942900 0.85057100 0.75000000 1
Br Br6 1 0.91199900 0.08800100 0.50200300 1
Br Br7 1 0.91199900 0.08800100 0.99799700 1
Br Br8 1 0.29519800 0.70480200 0.25000000 1
Br Br9 1 0.70480200 0.29519800 0.75000000 1
Br Br10 1 0.08800100 0.91199900 0.00200300 1
Br Br11 1 0.08800100 0.91199900 0.49799700 1
| 63 | 63 |
# generated using pymatgen
data_Cs2LiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51348000
_cell_length_b 24.67253000
_cell_length_c 8.24528100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiBr3
_chemical_formula_sum 'Cs8 Li4 Br12'
_cell_volume 918.18600495
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50527800 0.25000000 1.0
Cs Cs1 1 0.00000000 0.67740900 0.75000000 1.0
Cs Cs2 1 0.50000000 0.82259100 0.25000000 1.0
Cs Cs3 1 0.50000000 0.99472200 0.75000000 1.0
Cs Cs4 1 0.50000000 0.00527800 0.25000000 1.0
Cs Cs5 1 0.50000000 0.17740900 0.75000000 1.0
Cs Cs6 1 0.00000000 0.32259100 0.25000000 1.0
Cs Cs7 1 0.00000000 0.49472200 0.75000000 1.0
Li Li8 1 0.50000000 0.64942900 0.25000000 1.0
Li Li9 1 0.00000000 0.85057100 0.75000000 1.0
Li Li10 1 0.00000000 0.14942900 0.25000000 1.0
Li Li11 1 0.50000000 0.35057100 0.75000000 1.0
Br Br12 1 0.50000000 0.58800100 0.50200300 1.0
Br Br13 1 0.50000000 0.58800100 0.99799700 1.0
Br Br14 1 0.00000000 0.70480200 0.25000000 1.0
Br Br15 1 0.50000000 0.79519800 0.75000000 1.0
Br Br16 1 0.00000000 0.91199900 0.00200300 1.0
Br Br17 1 0.00000000 0.91199900 0.49799700 1.0
Br Br18 1 0.00000000 0.08800100 0.50200300 1.0
Br Br19 1 0.00000000 0.08800100 0.99799700 1.0
Br Br20 1 0.50000000 0.20480200 0.25000000 1.0
Br Br21 1 0.00000000 0.29519800 0.75000000 1.0
Br Br22 1 0.50000000 0.41199900 0.00200300 1.0
Br Br23 1 0.50000000 0.41199900 0.49799700 1.0
|
8,685 | 20,550 |
mp-1102963
| -2.479511 | 0 |
VO2
| 0.000764 |
['O', 'V']
|
# generated using pymatgen
data_VO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50495600
_cell_length_b 5.43380800
_cell_length_c 5.43648490
_cell_angle_alpha 67.98565538
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2
_chemical_formula_sum 'V4 O8'
_cell_volume 123.37720958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50421600 0.74518400 0.75083300 1
V V1 1 0.00421600 0.75481600 0.24916700 1
V V2 1 0.49578400 0.25481600 0.24916700 1
V V3 1 0.99578400 0.24518400 0.75083300 1
O O4 1 0.29831500 0.40094000 0.89984500 1
O O5 1 0.79831500 0.09906000 0.10015500 1
O O6 1 0.70168500 0.59906000 0.10015500 1
O O7 1 0.20168500 0.90094000 0.89984500 1
O O8 1 0.79862900 0.60095000 0.59919400 1
O O9 1 0.29862900 0.89905000 0.40080600 1
O O10 1 0.20137100 0.39905000 0.40080600 1
O O11 1 0.70137100 0.10095000 0.59919400 1
| 14 | 14 |
# generated using pymatgen
data_VO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43380800
_cell_length_b 4.50495600
_cell_length_c 5.43648490
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.01434462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2
_chemical_formula_sum 'V4 O8'
_cell_volume 123.37720948
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25481600 0.50421600 0.75083300 1.0
V V1 1 0.24518400 0.00421600 0.24916700 1.0
V V2 1 0.74518400 0.49578400 0.24916700 1.0
V V3 1 0.75481600 0.99578400 0.75083300 1.0
O O4 1 0.59906000 0.29831500 0.89984500 1.0
O O5 1 0.90094000 0.79831500 0.10015500 1.0
O O6 1 0.40094000 0.70168500 0.10015500 1.0
O O7 1 0.09906000 0.20168500 0.89984500 1.0
O O8 1 0.39905000 0.79862900 0.59919400 1.0
O O9 1 0.10095000 0.29862900 0.40080600 1.0
O O10 1 0.60095000 0.20137100 0.40080600 1.0
O O11 1 0.89905000 0.70137100 0.59919400 1.0
|
8,686 | 23,327 |
mp-2566
| -0.732465 | 0 |
PuSb
| 0.004904 |
['Pu', 'Sb']
|
# generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43263321
_cell_length_b 4.43263321
_cell_length_c 4.43263321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb
_chemical_formula_sum 'Pu1 Sb1'
_cell_volume 61.58435390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 |
# generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26869000
_cell_length_b 6.26869000
_cell_length_c 6.26869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb
_chemical_formula_sum 'Pu4 Sb4'
_cell_volume 246.33741589
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1.0
|
8,687 | 2,747 |
mp-19242
| -2.474236 | 0 |
YNiO3
| 0 |
['Ni', 'O', 'Y']
|
# generated using pymatgen
data_YNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24150400
_cell_length_b 5.58471300
_cell_length_c 7.50216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiO3
_chemical_formula_sum 'Y4 Ni4 O12'
_cell_volume 219.60553244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48036700 0.42618500 0.75000000 1
Y Y1 1 0.01963300 0.92618500 0.75000000 1
Y Y2 1 0.51963300 0.57381500 0.25000000 1
Y Y3 1 0.98036700 0.07381500 0.25000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69109300 0.29878200 0.44697800 1
O O9 1 0.80890700 0.79878200 0.05302200 1
O O10 1 0.30890700 0.70121800 0.55302200 1
O O11 1 0.19109300 0.20121800 0.94697800 1
O O12 1 0.19109300 0.20121800 0.55302200 1
O O13 1 0.30890700 0.70121800 0.94697800 1
O O14 1 0.80890700 0.79878200 0.44697800 1
O O15 1 0.69109300 0.29878200 0.05302200 1
O O16 1 0.10298300 0.46827800 0.25000000 1
O O17 1 0.39701700 0.96827800 0.25000000 1
O O18 1 0.89701700 0.53172200 0.75000000 1
O O19 1 0.60298300 0.03172200 0.75000000 1
| 62 | 62 |
# generated using pymatgen
data_YNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24150400
_cell_length_b 5.58471300
_cell_length_c 7.50216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNiO3
_chemical_formula_sum 'Y4 Ni4 O12'
_cell_volume 219.60553244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48036700 0.42618500 0.75000000 1.0
Y Y1 1 0.01963300 0.92618500 0.75000000 1.0
Y Y2 1 0.51963300 0.57381500 0.25000000 1.0
Y Y3 1 0.98036700 0.07381500 0.25000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69109300 0.29878200 0.44697800 1.0
O O9 1 0.80890700 0.79878200 0.05302200 1.0
O O10 1 0.30890700 0.70121800 0.55302200 1.0
O O11 1 0.19109300 0.20121800 0.94697800 1.0
O O12 1 0.19109300 0.20121800 0.55302200 1.0
O O13 1 0.30890700 0.70121800 0.94697800 1.0
O O14 1 0.80890700 0.79878200 0.44697800 1.0
O O15 1 0.69109300 0.29878200 0.05302200 1.0
O O16 1 0.10298300 0.46827800 0.25000000 1.0
O O17 1 0.39701700 0.96827800 0.25000000 1.0
O O18 1 0.89701700 0.53172200 0.75000000 1.0
O O19 1 0.60298300 0.03172200 0.75000000 1.0
|
8,688 | 34,325 |
mp-1542959
| -1.779483 | 0 |
Zn(MoO2)2
| 0.031738 |
['Mo', 'O', 'Zn']
|
# generated using pymatgen
data_Zn(MoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19932671
_cell_length_b 6.43705439
_cell_length_c 6.19922521
_cell_angle_alpha 90.00692819
_cell_angle_beta 117.44306911
_cell_angle_gamma 121.27046582
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(MoO2)2
_chemical_formula_sum 'Zn2 Mo4 O8'
_cell_volume 178.06410734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24529100 0.12262800 0.87739300 1
Zn Zn1 1 0.75624400 0.87812700 0.12188400 1
Mo Mo2 1 0.50016100 0.00001500 0.49982900 1
Mo Mo3 1 0.50015600 0.50015000 0.49982900 1
Mo Mo4 1 0.00031000 0.50016000 0.99998600 1
Mo Mo5 1 0.99954900 0.49978300 0.50026700 1
O O6 1 0.01218500 0.74462000 0.25543300 1
O O7 1 0.48918500 0.74461600 0.73243700 1
O O8 1 0.48410500 0.74204900 0.25784300 1
O O9 1 0.98756000 0.73300100 0.74542400 1
O O10 1 0.51626200 0.25814300 0.74187900 1
O O11 1 0.50925100 0.25459100 0.26703000 1
O O12 1 0.01219100 0.26757400 0.25539200 1
O O13 1 0.98755000 0.25454300 0.74537600 1
| 166 | 166 |
# generated using pymatgen
data_Zn(MoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43717843
_cell_length_b 6.43717843
_cell_length_c 14.88598403
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(MoO2)2
_chemical_formula_sum 'Zn6 Mo12 O24'
_cell_volume 534.19433095
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.66666667 0.33333333 0.21072633 1.0
Zn Zn1 1 0.66666667 0.33333333 0.45594033 1.0
Zn Zn2 1 0.33333333 0.66666667 0.54405967 1.0
Zn Zn3 1 0.33333333 0.66666667 0.78927367 1.0
Zn Zn4 1 0.00000000 0.00000000 0.87739300 1.0
Zn Zn5 1 0.00000000 0.00000000 0.12260700 1.0
Mo Mo6 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo8 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo9 1 0.66666667 0.33333333 0.83333333 1.0
Mo Mo10 1 0.16666667 0.33333333 0.33333333 1.0
Mo Mo11 1 0.16666667 0.83333333 0.33333333 1.0
Mo Mo12 1 0.66666667 0.83333333 0.33333333 1.0
Mo Mo13 1 0.33333333 0.66666667 0.16666667 1.0
Mo Mo14 1 0.83333333 0.66666667 0.66666667 1.0
Mo Mo15 1 0.83333333 0.16666667 0.66666667 1.0
Mo Mo16 1 0.33333333 0.16666667 0.66666667 1.0
Mo Mo17 1 1.00000000 1.00000000 0.50000000 1.0
O O18 1 0.50764200 0.49235800 0.74777500 1.0
O O19 1 0.98471600 0.49235800 0.74777500 1.0
O O20 1 0.66666667 0.33333333 0.59127167 1.0
O O21 1 0.82569133 0.65138267 0.91889167 1.0
O O22 1 0.66666667 0.33333333 0.07539500 1.0
O O23 1 0.34861733 0.17430867 0.91889167 1.0
O O24 1 0.50764200 0.01528400 0.74777500 1.0
O O25 1 0.82569133 0.17430867 0.91889167 1.0
O O26 1 0.17430867 0.82569133 0.08110833 1.0
O O27 1 0.65138267 0.82569133 0.08110833 1.0
O O28 1 0.33333333 0.66666667 0.92460500 1.0
O O29 1 0.49235800 0.98471600 0.25222500 1.0
O O30 1 0.33333333 0.66666667 0.40872833 1.0
O O31 1 0.01528400 0.50764200 0.25222500 1.0
O O32 1 0.17430867 0.34861733 0.08110833 1.0
O O33 1 0.49235800 0.50764200 0.25222500 1.0
O O34 1 0.84097533 0.15902467 0.41444167 1.0
O O35 1 0.31804933 0.15902467 0.41444167 1.0
O O36 1 0.00000000 0.00000000 0.25793833 1.0
O O37 1 0.15902467 0.31804933 0.58555833 1.0
O O38 1 0.00000000 0.00000000 0.74206167 1.0
O O39 1 0.68195067 0.84097533 0.58555833 1.0
O O40 1 0.84097533 0.68195067 0.41444167 1.0
O O41 1 0.15902467 0.84097533 0.58555833 1.0
|
8,689 | 18,543 |
mp-1080605
| -0.437621 | 0 |
MgGaAu
| 0 |
['Au', 'Ga', 'Mg']
|
# generated using pymatgen
data_MgGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50009765
_cell_length_b 7.50009765
_cell_length_c 3.41023600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGaAu
_chemical_formula_sum 'Mg3 Ga3 Au3'
_cell_volume 166.13032550
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.38354000 0.38354000 0.00000000 1
Mg Mg1 1 0.61646000 0.00000000 0.00000000 1
Mg Mg2 1 0.00000000 0.61646000 0.00000000 1
Ga Ga3 1 0.71816800 0.71816800 0.50000000 1
Ga Ga4 1 0.28183200 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.28183200 0.50000000 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.66666700 0.33333300 0.50000000 1
Au Au8 1 0.33333300 0.66666700 0.50000000 1
| 189 | 189 |
# generated using pymatgen
data_MgGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50009765
_cell_length_b 7.50009765
_cell_length_c 3.41023600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGaAu
_chemical_formula_sum 'Mg3 Ga3 Au3'
_cell_volume 166.13032020
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.38354000 0.38354000 0.00000000 1.0
Mg Mg1 1 0.61646000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.61646000 0.00000000 1.0
Ga Ga3 1 0.71816800 0.71816800 0.50000000 1.0
Ga Ga4 1 0.28183200 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.28183200 0.50000000 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.66666667 0.33333333 0.50000000 1.0
Au Au8 1 0.33333333 0.66666667 0.50000000 1.0
|
8,690 | 27,754 |
mp-1224245
| -0.563925 | 0 |
Ho2CuGe4
| 0.01322 |
['Cu', 'Ge', 'Ho']
|
# generated using pymatgen
data_Ho2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04507800
_cell_length_b 4.05714900
_cell_length_c 8.64152587
_cell_angle_alpha 76.42327845
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CuGe4
_chemical_formula_sum 'Ho2 Cu1 Ge4'
_cell_volume 137.85730395
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.89359500 0.21281000 1
Ho Ho1 1 0.75000000 0.10441300 0.79117300 1
Cu Cu2 1 0.25000000 0.67663100 0.64673800 1
Ge Ge3 1 0.25000000 0.25987800 0.48024300 1
Ge Ge4 1 0.75000000 0.75860300 0.48279500 1
Ge Ge5 1 0.25000000 0.53758900 0.92482300 1
Ge Ge6 1 0.75000000 0.44729000 0.10541900 1
| 38 | 38 |
# generated using pymatgen
data_Ho2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05714900
_cell_length_b 16.80010201
_cell_length_c 4.04507800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CuGe4
_chemical_formula_sum 'Ho4 Cu2 Ge8'
_cell_volume 275.71460806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.39359500 0.50000000 1.0
Ho Ho1 1 0.00000000 0.10441350 0.00000000 1.0
Ho Ho2 1 0.00000000 0.89359500 0.50000000 1.0
Ho Ho3 1 0.50000000 0.60441350 0.00000000 1.0
Cu Cu4 1 0.50000000 0.17663100 0.50000000 1.0
Cu Cu5 1 0.00000000 0.67663100 0.50000000 1.0
Ge Ge6 1 0.00000000 0.25987850 0.50000000 1.0
Ge Ge7 1 0.50000000 0.25860250 0.00000000 1.0
Ge Ge8 1 0.50000000 0.03758850 0.50000000 1.0
Ge Ge9 1 0.00000000 0.44729050 0.00000000 1.0
Ge Ge10 1 0.50000000 0.75987850 0.50000000 1.0
Ge Ge11 1 0.00000000 0.75860250 0.00000000 1.0
Ge Ge12 1 0.00000000 0.53758850 0.50000000 1.0
Ge Ge13 1 0.50000000 0.94729050 0.00000000 1.0
|
8,691 | 37,744 |
mp-1224060
| -0.436421 | 0 |
InCuTe2
| 0.04472 |
['Cu', 'In', 'Te']
|
# generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43818682
_cell_length_b 4.43818682
_cell_length_c 7.73117029
_cell_angle_alpha 73.31964955
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTe2
_chemical_formula_sum 'In1 Cu1 Te2'
_cell_volume 124.42815680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49136400 0.98272900 0.52590700 1
Cu Cu1 1 0.00743900 0.01487800 0.97768300 1
Te Te2 1 0.88635900 0.77271800 0.34092200 1
Te Te3 1 0.36483700 0.72967500 0.90548800 1
| 160 | 160 |
# generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43818682
_cell_length_b 4.43818682
_cell_length_c 21.88256017
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTe2
_chemical_formula_sum 'In3 Cu3 Te6'
_cell_volume 373.28446973
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.17530167 1.0
In In1 1 0.00000000 0.00000000 0.50863500 1.0
In In2 1 0.66666667 0.33333333 0.84196833 1.0
Cu Cu3 1 0.66666667 0.33333333 0.32589367 1.0
Cu Cu4 1 0.33333333 0.66666667 0.65922700 1.0
Cu Cu5 1 0.00000000 0.00000000 0.99256033 1.0
Te Te6 1 0.00000000 0.00000000 0.11364000 1.0
Te Te7 1 0.33333333 0.66666667 0.30182867 1.0
Te Te8 1 0.66666667 0.33333333 0.44697333 1.0
Te Te9 1 0.00000000 0.00000000 0.63516200 1.0
Te Te10 1 0.33333333 0.66666667 0.78030667 1.0
Te Te11 1 0.66666667 0.33333333 0.96849533 1.0
|
8,692 | 42,272 |
mp-1246876
| -1.130784 | 0.5817 |
MgCrGaS4
| 0.065297 |
['Cr', 'Ga', 'Mg', 'S']
|
# generated using pymatgen
data_MgCrGaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26832859
_cell_length_b 7.28257706
_cell_length_c 7.28245492
_cell_angle_alpha 59.88811832
_cell_angle_beta 60.06395678
_cell_angle_gamma 60.06457536
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrGaS4
_chemical_formula_sum 'Mg2 Cr2 Ga2 S8'
_cell_volume 272.60534136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87442728 0.87557768 0.87557797 1
Mg Mg1 1 0.12559197 0.12441768 0.12441555 1
Cr Cr2 1 0.50001675 0.50001071 -0.00002822 1
Cr Cr3 1 0.49999200 -0.00004266 0.50003255 1
Ga Ga4 1 0.50001737 0.50001055 0.49998750 1
Ga Ga5 1 -0.00002239 0.50001340 0.50004376 1
S S6 1 0.73135798 0.74037184 0.74037070 1
S S7 1 0.26569551 0.25501680 0.71360526 1
S S8 1 0.26569750 0.71361329 0.25500481 1
S S9 1 0.71213569 0.25963278 0.25962082 1
S S10 1 0.73430520 0.28638144 0.74499335 1
S S11 1 0.28786259 0.74036833 0.74038380 1
S S12 1 0.26859255 0.25961485 0.25962625 1
S S13 1 0.73433398 0.74500834 0.28636689 1
| 74 | 74 |
# generated using pymatgen
data_MgCrGaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26832859
_cell_length_b 7.27019712
_cell_length_c 10.31771712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrGaS4
_chemical_formula_sum 'Mg4 Cr4 Ga4 S16'
_cell_volume 545.21068197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.75000000 0.12558000 1.0
Mg Mg1 1 0.00000000 0.25000000 0.87442000 1.0
Mg Mg2 1 0.50000000 0.25000000 0.62558000 1.0
Mg Mg3 1 0.50000000 0.75000000 0.37442000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga8 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga9 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga10 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga11 1 0.25000000 0.25000000 0.25000000 1.0
S S12 1 0.72172414 0.75000000 0.99037345 1.0
S S13 1 0.50000000 0.02070592 0.23431321 1.0
S S14 1 0.50000000 0.47929408 0.23431321 1.0
S S15 1 0.72172414 0.25000000 0.00962655 1.0
S S16 1 0.50000000 0.52070592 0.76568679 1.0
S S17 1 0.27827586 0.75000000 0.99037345 1.0
S S18 1 0.27827586 0.25000000 0.00962655 1.0
S S19 1 0.50000000 0.97929408 0.76568679 1.0
S S20 1 0.22172414 0.25000000 0.49037345 1.0
S S21 1 0.00000000 0.52070592 0.73431321 1.0
S S22 1 0.00000000 0.97929408 0.73431321 1.0
S S23 1 0.22172414 0.75000000 0.50962655 1.0
S S24 1 0.00000000 0.02070592 0.26568679 1.0
S S25 1 0.77827586 0.25000000 0.49037345 1.0
S S26 1 0.77827586 0.75000000 0.50962655 1.0
S S27 1 0.00000000 0.47929408 0.26568679 1.0
|
8,693 | 2,425 |
mp-8436
| -1.004065 | 0 |
Ta2PdSe6
| 0 |
['Ta', 'Pd', 'Se']
|
# generated using pymatgen
data_Ta2PdSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28947666
_cell_length_b 7.28947666
_cell_length_c 11.17200918
_cell_angle_alpha 59.34558307
_cell_angle_beta 59.34558307
_cell_angle_gamma 27.02435544
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2PdSe6
_chemical_formula_sum 'Ta2 Pd1 Se6'
_cell_volume 229.67392622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.32259900 0.32259900 0.29090500 1
Ta Ta1 1 0.67740100 0.67740100 0.70909500 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.79393800 0.79393800 0.13399000 1
Se Se4 1 0.20606200 0.20606200 0.86601000 1
Se Se5 1 0.33062300 0.33062300 0.53312300 1
Se Se6 1 0.98239300 0.98239300 0.23341900 1
Se Se7 1 0.01760700 0.01760700 0.76658100 1
Se Se8 1 0.66937700 0.66937700 0.46687700 1
| 12 | 12 |
# generated using pymatgen
data_Ta2PdSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17541200
_cell_length_b 3.40640200
_cell_length_c 11.17200918
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.62605573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2PdSe6
_chemical_formula_sum 'Ta4 Pd2 Se12'
_cell_volume 459.34785233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.67740100 0.00000000 0.29090500 1.0
Ta Ta1 1 0.32259900 0.00000000 0.70909500 1.0
Ta Ta2 1 0.17740100 0.50000000 0.29090500 1.0
Ta Ta3 1 0.82259900 0.50000000 0.70909500 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.70606200 0.50000000 0.13399000 1.0
Se Se7 1 0.29393800 0.50000000 0.86601000 1.0
Se Se8 1 0.16937700 0.50000000 0.53312300 1.0
Se Se9 1 0.01760700 0.00000000 0.23341900 1.0
Se Se10 1 0.98239300 0.00000000 0.76658100 1.0
Se Se11 1 0.83062300 0.50000000 0.46687700 1.0
Se Se12 1 0.20606200 0.00000000 0.13399000 1.0
Se Se13 1 0.79393800 0.00000000 0.86601000 1.0
Se Se14 1 0.66937700 0.00000000 0.53312300 1.0
Se Se15 1 0.51760700 0.50000000 0.23341900 1.0
Se Se16 1 0.48239300 0.50000000 0.76658100 1.0
Se Se17 1 0.33062300 0.00000000 0.46687700 1.0
|
8,694 | 35,767 |
mp-1227058
| -2.728359 | 0.9934 |
CaNdCoO4
| 0.037361 |
['Ca', 'Co', 'Nd', 'O']
|
# generated using pymatgen
data_CaNdCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63760150
_cell_length_b 6.63760150
_cell_length_c 6.63760150
_cell_angle_alpha 146.92405769
_cell_angle_beta 146.92405769
_cell_angle_gamma 47.47624037
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdCoO4
_chemical_formula_sum 'Ca1 Nd1 Co1 O4'
_cell_volume 86.76140754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64108900 0.64108900 0.00000000 1
Nd Nd1 1 0.35859700 0.35859700 0.00000000 1
Co Co2 1 0.00489400 0.00489400 0.00000000 1
O O3 1 0.83070500 0.83070500 0.00000000 1
O O4 1 0.17129500 0.17129500 0.00000000 1
O O5 1 0.99671000 0.49671000 0.50000000 1
O O6 1 0.49671000 0.99671000 0.50000000 1
| 107 | 107 |
# generated using pymatgen
data_CaNdCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77879600
_cell_length_b 3.77879600
_cell_length_c 12.15205399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdCoO4
_chemical_formula_sum 'Ca2 Nd2 Co2 O8'
_cell_volume 173.52281482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.14108900 1.0
Ca Ca1 1 0.00000000 0.00000000 0.64108900 1.0
Nd Nd2 1 0.00000000 0.00000000 0.35859700 1.0
Nd Nd3 1 0.50000000 0.50000000 0.85859700 1.0
Co Co4 1 0.00000000 0.00000000 0.00489400 1.0
Co Co5 1 0.50000000 0.50000000 0.50489400 1.0
O O6 1 0.50000000 0.50000000 0.33070500 1.0
O O7 1 0.00000000 0.00000000 0.17129500 1.0
O O8 1 0.50000000 0.00000000 0.49671000 1.0
O O9 1 0.00000000 0.50000000 0.49671000 1.0
O O10 1 0.00000000 0.00000000 0.83070500 1.0
O O11 1 0.50000000 0.50000000 0.67129500 1.0
O O12 1 0.00000000 0.50000000 0.99671000 1.0
O O13 1 0.50000000 0.00000000 0.99671000 1.0
|
8,695 | 4,050 |
mp-10849
| -0.514142 | 0 |
AsPdSe
| 0 |
['As', 'Pd', 'Se']
|
# generated using pymatgen
data_AsPdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18942300
_cell_length_b 6.18942300
_cell_length_c 6.18942300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdSe
_chemical_formula_sum 'As4 Pd4 Se4'
_cell_volume 237.11034001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11661900 0.88338100 0.38338100 1
As As1 1 0.88338100 0.38338100 0.11661900 1
As As2 1 0.61661900 0.61661900 0.61661900 1
As As3 1 0.38338100 0.11661900 0.88338100 1
Pd Pd4 1 0.99319200 0.50680800 0.49319200 1
Pd Pd5 1 0.50680800 0.49319200 0.99319200 1
Pd Pd6 1 0.49319200 0.99319200 0.50680800 1
Pd Pd7 1 0.00680800 0.00680800 0.00680800 1
Se Se8 1 0.11338800 0.61338800 0.88661200 1
Se Se9 1 0.88661200 0.11338800 0.61338800 1
Se Se10 1 0.61338800 0.88661200 0.11338800 1
Se Se11 1 0.38661200 0.38661200 0.38661200 1
| 198 | 198 |
# generated using pymatgen
data_AsPdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18942300
_cell_length_b 6.18942300
_cell_length_c 6.18942300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdSe
_chemical_formula_sum 'As4 Pd4 Se4'
_cell_volume 237.11034001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11661900 0.88338100 0.38338100 1.0
As As1 1 0.88338100 0.38338100 0.11661900 1.0
As As2 1 0.61661900 0.61661900 0.61661900 1.0
As As3 1 0.38338100 0.11661900 0.88338100 1.0
Pd Pd4 1 0.99319200 0.50680800 0.49319200 1.0
Pd Pd5 1 0.50680800 0.49319200 0.99319200 1.0
Pd Pd6 1 0.49319200 0.99319200 0.50680800 1.0
Pd Pd7 1 0.00680800 0.00680800 0.00680800 1.0
Se Se8 1 0.11338800 0.61338800 0.88661200 1.0
Se Se9 1 0.88661200 0.11338800 0.61338800 1.0
Se Se10 1 0.61338800 0.88661200 0.11338800 1.0
Se Se11 1 0.38661200 0.38661200 0.38661200 1.0
|
8,696 | 44,270 |
mp-1247528
| -1.513762 | 0 |
MgTiAlS4
| 0.074503 |
['Al', 'Mg', 'S', 'Ti']
|
# generated using pymatgen
data_MgTiAlS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35244974
_cell_length_b 7.31130344
_cell_length_c 7.31454511
_cell_angle_alpha 59.14206023
_cell_angle_beta 59.81274746
_cell_angle_gamma 59.82984758
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiAlS4
_chemical_formula_sum 'Mg2 Ti2 Al2 S8'
_cell_volume 275.44863682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87491723 0.87503377 0.87514071 1
Mg Mg1 1 0.12508357 0.12497165 0.12485921 1
Ti Ti2 1 0.50000243 0.49999487 0.99999743 1
Ti Ti3 1 0.49999820 0.99999519 0.50000805 1
Al Al4 1 0.49999972 0.50001401 0.49998082 1
Al Al5 1 0.00000162 0.49999227 0.50001209 1
S S6 1 0.74769883 0.73553462 0.73552699 1
S S7 1 0.26029526 0.26506196 0.71424752 1
S S8 1 0.26037906 0.71424162 0.26506416 1
S S9 1 0.71876296 0.26450030 0.26445144 1
S S10 1 0.73961556 0.28575891 0.73492797 1
S S11 1 0.28123545 0.73549772 0.73554539 1
S S12 1 0.25230167 0.26445726 0.26448631 1
S S13 1 0.73971244 0.73494086 0.28575291 1
| 74 | 74 |
# generated using pymatgen
data_MgTiAlS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21788854
_cell_length_b 7.35244974
_cell_length_c 10.38074342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiAlS4
_chemical_formula_sum 'Mg4 Ti4 Al4 S16'
_cell_volume 550.89736187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.25000000 0.37508317 1.0
Mg Mg1 1 0.00000000 0.75000000 0.62491683 1.0
Mg Mg2 1 0.50000000 0.75000000 0.87508317 1.0
Mg Mg3 1 0.50000000 0.25000000 0.12491683 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti6 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.75000000 0.25000000 0.75000000 1.0
Al Al8 1 0.50000000 0.50000000 0.50000000 1.0
Al Al9 1 0.50000000 0.00000000 0.50000000 1.0
Al Al10 1 0.00000000 0.00000000 0.00000000 1.0
Al Al11 1 0.00000000 0.50000000 0.00000000 1.0
S S12 1 0.00000000 0.51677483 0.23552673 1.0
S S13 1 0.27546069 0.75000000 0.48965067 1.0
S S14 1 0.72453931 0.75000000 0.48965067 1.0
S S15 1 0.50000000 0.51677483 0.26447327 1.0
S S16 1 0.27546069 0.25000000 0.51034933 1.0
S S17 1 0.50000000 0.48322517 0.73552673 1.0
S S18 1 0.00000000 0.48322517 0.76447327 1.0
S S19 1 0.72453931 0.25000000 0.51034933 1.0
S S20 1 0.50000000 0.01677483 0.73552673 1.0
S S21 1 0.77546069 0.25000000 0.98965067 1.0
S S22 1 0.22453931 0.25000000 0.98965067 1.0
S S23 1 0.00000000 0.01677483 0.76447327 1.0
S S24 1 0.77546069 0.75000000 0.01034933 1.0
S S25 1 0.00000000 0.98322517 0.23552674 1.0
S S26 1 0.50000000 0.98322517 0.26447326 1.0
S S27 1 0.22453931 0.75000000 0.01034933 1.0
|
8,697 | 12,654 |
mp-1211767
| -2.708235 | 3.4342 |
K2RbSmV2O8
| 0 |
['K', 'O', 'Rb', 'Sm', 'V']
|
# generated using pymatgen
data_K2RbSmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10198833
_cell_length_b 6.10198833
_cell_length_c 7.94532000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000355
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbSmV2O8
_chemical_formula_sum 'K2 Rb1 Sm1 V2 O8'
_cell_volume 256.20332074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333300 0.66666700 0.70275100 1
K K1 1 0.66666700 0.33333300 0.29724900 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Sm Sm3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.25074400 1
V V5 1 0.66666700 0.33333300 0.74925600 1
O O6 1 0.33333300 0.66666700 0.03830700 1
O O7 1 0.66666700 0.33333300 0.96169300 1
O O8 1 0.17633600 0.82366400 0.32669800 1
O O9 1 0.82366400 0.17633600 0.67330200 1
O O10 1 0.17633600 0.35267200 0.32669800 1
O O11 1 0.82366400 0.64732800 0.67330200 1
O O12 1 0.64732800 0.82366400 0.32669800 1
O O13 1 0.35267200 0.17633600 0.67330200 1
| 164 | 164 |
# generated using pymatgen
data_K2RbSmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10198833
_cell_length_b 6.10198833
_cell_length_c 7.94532000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbSmV2O8
_chemical_formula_sum 'K2 Rb1 Sm1 V2 O8'
_cell_volume 256.20333011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.70275100 1.0
K K1 1 0.66666667 0.33333333 0.29724900 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.25074400 1.0
V V5 1 0.66666667 0.33333333 0.74925600 1.0
O O6 1 0.33333333 0.66666667 0.03830700 1.0
O O7 1 0.66666667 0.33333333 0.96169300 1.0
O O8 1 0.17633600 0.82366400 0.32669800 1.0
O O9 1 0.82366400 0.17633600 0.67330200 1.0
O O10 1 0.17633600 0.35267200 0.32669800 1.0
O O11 1 0.82366400 0.64732800 0.67330200 1.0
O O12 1 0.64732800 0.82366400 0.32669800 1.0
O O13 1 0.35267200 0.17633600 0.67330200 1.0
|
8,698 | 13,147 |
mp-1205793
| -0.421874 | 0 |
NdRe2SiC
| 0 |
['C', 'Nd', 'Re', 'Si']
|
# generated using pymatgen
data_NdRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83444646
_cell_length_b 5.83444646
_cell_length_c 7.36551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.53115806
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRe2SiC
_chemical_formula_sum 'Nd2 Re4 Si2 C2'
_cell_volume 162.73104414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54371400 0.45628600 0.25000000 1
Nd Nd1 1 0.45628600 0.54371400 0.75000000 1
Re Re2 1 0.82520200 0.17479800 0.06143700 1
Re Re3 1 0.17479800 0.82520200 0.93856300 1
Re Re4 1 0.17479800 0.82520200 0.56143700 1
Re Re5 1 0.82520200 0.17479800 0.43856300 1
Si Si6 1 0.26633100 0.73366900 0.25000000 1
Si Si7 1 0.73366900 0.26633100 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| 63 | 63 |
# generated using pymatgen
data_NdRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03582600
_cell_length_b 10.94875200
_cell_length_c 7.36551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdRe2SiC
_chemical_formula_sum 'Nd4 Re8 Si4 C4'
_cell_volume 325.46208855
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45628600 0.75000000 1.0
Nd Nd1 1 0.50000000 0.04371400 0.25000000 1.0
Nd Nd2 1 0.50000000 0.95628600 0.75000000 1.0
Nd Nd3 1 0.00000000 0.54371400 0.25000000 1.0
Re Re4 1 0.00000000 0.17479800 0.56143700 1.0
Re Re5 1 0.50000000 0.32520200 0.43856300 1.0
Re Re6 1 0.50000000 0.32520200 0.06143700 1.0
Re Re7 1 0.00000000 0.17479800 0.93856300 1.0
Re Re8 1 0.50000000 0.67479800 0.56143700 1.0
Re Re9 1 0.00000000 0.82520200 0.43856300 1.0
Re Re10 1 0.00000000 0.82520200 0.06143700 1.0
Re Re11 1 0.50000000 0.67479800 0.93856300 1.0
Si Si12 1 0.50000000 0.23366900 0.75000000 1.0
Si Si13 1 0.00000000 0.26633100 0.25000000 1.0
Si Si14 1 0.00000000 0.73366900 0.75000000 1.0
Si Si15 1 0.50000000 0.76633100 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
|
8,699 | 20,994 |
mvc-14697
| -2.57445 | 3.6256 |
SbF5
| 0.00086 |
['F', 'Sb']
|
# generated using pymatgen
data_SbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53566965
_cell_length_b 5.54903529
_cell_length_c 7.93270086
_cell_angle_alpha 97.13539264
_cell_angle_beta 109.62239733
_cell_angle_gamma 110.22636932
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbF5
_chemical_formula_sum 'Sb2 F10'
_cell_volume 207.25496622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.99502200 0.99965000 0.99936600 1
Sb Sb1 1 0.49972800 0.00044800 0.49844800 1
F F2 1 0.33298600 0.08306300 0.24792100 1
F F3 1 0.65975100 0.91752500 0.74983400 1
F F4 1 0.59561300 0.75161200 0.38209700 1
F F5 1 0.86882200 0.21713900 0.11719500 1
F F6 1 0.76750800 0.70283500 0.05018100 1
F F7 1 0.14922200 0.72702200 0.44939100 1
F F8 1 0.22476900 0.29744600 0.95056500 1
F F9 1 0.85149900 0.27282800 0.54712100 1
F F10 1 0.11704400 0.78075600 0.87880100 1
F F11 1 0.40628300 0.25132400 0.61495900 1
| 2 | 2 |
# generated using pymatgen
data_SbF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53566965
_cell_length_b 5.54903529
_cell_length_c 7.93270086
_cell_angle_alpha 97.13539264
_cell_angle_beta 109.62239733
_cell_angle_gamma 110.22636932
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbF5
_chemical_formula_sum 'Sb2 F10'
_cell_volume 207.25496653
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.00000000 0.50000000 1.0
F F2 1 0.33298600 0.08306300 0.24792100 1.0
F F3 1 0.66701400 0.91693700 0.75207900 1.0
F F4 1 0.59561300 0.75161200 0.38209700 1.0
F F5 1 0.86882200 0.21713900 0.11719500 1.0
F F6 1 0.76750800 0.70283500 0.05018100 1.0
F F7 1 0.14922200 0.72702200 0.44939100 1.0
F F8 1 0.23249200 0.29716500 0.94981900 1.0
F F9 1 0.85077800 0.27297800 0.55060900 1.0
F F10 1 0.13117800 0.78286100 0.88280500 1.0
F F11 1 0.40438700 0.24838800 0.61790300 1.0
|
8,700 | 13,838 |
mp-554737
| -1.77951 | 1.8045 |
CsAu2F7
| 0 |
['Au', 'Cs', 'F']
|
# generated using pymatgen
data_CsAu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04181913
_cell_length_b 8.04181913
_cell_length_c 7.62318999
_cell_angle_alpha 66.56434294
_cell_angle_beta 66.56434294
_cell_angle_gamma 87.14982184
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAu2F7
_chemical_formula_sum 'Cs2 Au4 F14'
_cell_volume 411.55684662
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30856600 0.69143400 0.25000000 1
Cs Cs1 1 0.69143400 0.30856600 0.75000000 1
Au Au2 1 0.08680800 0.28468100 0.14363300 1
Au Au3 1 0.71531900 0.91319200 0.35636700 1
Au Au4 1 0.91319200 0.71531900 0.85636700 1
Au Au5 1 0.28468100 0.08680800 0.64363300 1
F F6 1 0.90844700 0.81449900 0.44842900 1
F F7 1 0.66776900 0.59754900 0.96140100 1
F F8 1 0.81449800 0.90844700 0.94842900 1
F F9 1 0.52018200 0.01320900 0.26635300 1
F F10 1 0.18550100 0.09155300 0.05157100 1
F F11 1 0.47981800 0.98679100 0.73364700 1
F F12 1 0.82248100 0.17751900 0.25000000 1
F F13 1 0.98679100 0.47981800 0.23364700 1
F F14 1 0.01320900 0.52018200 0.76635300 1
F F15 1 0.33223100 0.40245100 0.03859900 1
F F16 1 0.09155300 0.18550200 0.55157100 1
F F17 1 0.40245100 0.33223100 0.53859900 1
F F18 1 0.17751900 0.82248100 0.75000000 1
F F19 1 0.59754900 0.66776900 0.46140100 1
| 15 | 15 |
# generated using pymatgen
data_CsAu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.65217400
_cell_length_b 11.08649001
_cell_length_c 7.62318999
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.29681444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAu2F7
_chemical_formula_sum 'Cs4 Au8 F28'
_cell_volume 823.11369365
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69143400 0.75000000 1.0
Cs Cs1 1 0.00000000 0.30856600 0.25000000 1.0
Cs Cs2 1 0.50000000 0.19143400 0.75000000 1.0
Cs Cs3 1 0.50000000 0.80856600 0.25000000 1.0
Au Au4 1 0.68574450 0.59893650 0.85636700 1.0
Au Au5 1 0.31425550 0.59893650 0.64363300 1.0
Au Au6 1 0.31425550 0.40106350 0.14363300 1.0
Au Au7 1 0.68574450 0.40106350 0.35636700 1.0
Au Au8 1 0.18574450 0.09893650 0.85636700 1.0
Au Au9 1 0.81425550 0.09893650 0.64363300 1.0
Au Au10 1 0.81425550 0.90106350 0.14363300 1.0
Au Au11 1 0.18574450 0.90106350 0.35636700 1.0
F F12 1 0.36147300 0.45302600 0.55157100 1.0
F F13 1 0.13265900 0.46489000 0.03859900 1.0
F F14 1 0.36147300 0.54697400 0.05157100 1.0
F F15 1 0.76669550 0.24651350 0.73364700 1.0
F F16 1 0.63852700 0.45302600 0.94842900 1.0
F F17 1 0.23330450 0.75348650 0.26635300 1.0
F F18 1 0.00000000 0.17751900 0.75000000 1.0
F F19 1 0.23330450 0.24651350 0.76635300 1.0
F F20 1 0.76669550 0.75348650 0.23364700 1.0
F F21 1 0.86734100 0.53511000 0.96140100 1.0
F F22 1 0.63852700 0.54697400 0.44842900 1.0
F F23 1 0.86734100 0.46489000 0.46140100 1.0
F F24 1 0.00000000 0.82248100 0.25000000 1.0
F F25 1 0.13265900 0.53511000 0.53859900 1.0
F F26 1 0.86147300 0.95302600 0.55157100 1.0
F F27 1 0.63265900 0.96489000 0.03859900 1.0
F F28 1 0.86147300 0.04697400 0.05157100 1.0
F F29 1 0.26669550 0.74651350 0.73364700 1.0
F F30 1 0.13852700 0.95302600 0.94842900 1.0
F F31 1 0.73330450 0.25348650 0.26635300 1.0
F F32 1 0.50000000 0.67751900 0.75000000 1.0
F F33 1 0.73330450 0.74651350 0.76635300 1.0
F F34 1 0.26669550 0.25348650 0.23364700 1.0
F F35 1 0.36734100 0.03511000 0.96140100 1.0
F F36 1 0.13852700 0.04697400 0.44842900 1.0
F F37 1 0.36734100 0.96489000 0.46140100 1.0
F F38 1 0.50000000 0.32248100 0.25000000 1.0
F F39 1 0.63265900 0.03511000 0.53859900 1.0
|
8,701 | 42,208 |
mp-1220470
| -0.605145 | 0 |
Nb6ZnTe8
| 0.064362 |
['Nb', 'Te', 'Zn']
|
# generated using pymatgen
data_Nb6ZnTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79663459
_cell_length_b 10.79663459
_cell_length_c 3.66408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6ZnTe8
_chemical_formula_sum 'Nb6 Zn1 Te8'
_cell_volume 369.89061927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10293600 0.48893800 0.74999900 1
Nb Nb1 1 0.51106200 0.61399800 0.74999900 1
Nb Nb2 1 0.38600200 0.89706400 0.74999900 1
Nb Nb3 1 0.89706400 0.51106200 0.25000100 1
Nb Nb4 1 0.48893800 0.38600200 0.25000100 1
Nb Nb5 1 0.61399800 0.10293600 0.25000100 1
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.27159100 0.33540300 0.75006500 1
Te Te8 1 0.66459700 0.93618800 0.75006500 1
Te Te9 1 0.06381200 0.72840900 0.75006500 1
Te Te10 1 0.72840900 0.66459700 0.24993500 1
Te Te11 1 0.33540300 0.06381200 0.24993500 1
Te Te12 1 0.93618800 0.27159100 0.24993500 1
Te Te13 1 0.66666700 0.33333300 0.74981100 1
Te Te14 1 0.33333300 0.66666700 0.25018900 1
| 147 | 147 |
# generated using pymatgen
data_Nb6ZnTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79663459
_cell_length_b 10.79663459
_cell_length_c 3.66408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6ZnTe8
_chemical_formula_sum 'Nb6 Zn1 Te8'
_cell_volume 369.89063277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10293600 0.48893800 0.74999900 1.0
Nb Nb1 1 0.51106200 0.61399800 0.74999900 1.0
Nb Nb2 1 0.38600200 0.89706400 0.74999900 1.0
Nb Nb3 1 0.89706400 0.51106200 0.25000100 1.0
Nb Nb4 1 0.48893800 0.38600200 0.25000100 1.0
Nb Nb5 1 0.61399800 0.10293600 0.25000100 1.0
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.27159100 0.33540300 0.75006500 1.0
Te Te8 1 0.66459700 0.93618800 0.75006500 1.0
Te Te9 1 0.06381200 0.72840900 0.75006500 1.0
Te Te10 1 0.72840900 0.66459700 0.24993500 1.0
Te Te11 1 0.33540300 0.06381200 0.24993500 1.0
Te Te12 1 0.93618800 0.27159100 0.24993500 1.0
Te Te13 1 0.66666667 0.33333333 0.74981100 1.0
Te Te14 1 0.33333333 0.66666667 0.25018900 1.0
|
8,702 | 30,189 |
mp-1218433
| -2.595935 | 0 |
Sr3PrMn4O12
| 0.018889 |
['Mn', 'O', 'Pr', 'Sr']
|
# generated using pymatgen
data_Sr3PrMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72794871
_cell_length_b 6.72794871
_cell_length_c 6.72794871
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3PrMn4O12
_chemical_formula_sum 'Sr3 Pr1 Mn4 O12'
_cell_volume 234.43698401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.49036100 0.24518100 0.24518100 1
O O9 1 0.00000000 0.75481900 0.24518100 1
O O10 1 0.00000000 0.24518100 0.75481900 1
O O11 1 0.50963900 0.75481900 0.75481900 1
O O12 1 0.75481900 0.50963900 0.75481900 1
O O13 1 0.24518100 0.00000000 0.75481900 1
O O14 1 0.24518100 0.49036100 0.24518100 1
O O15 1 0.75481900 0.00000000 0.24518100 1
O O16 1 0.75481900 0.75481900 0.50963900 1
O O17 1 0.24518100 0.24518100 0.49036100 1
O O18 1 0.24518100 0.75481900 0.00000000 1
O O19 1 0.75481900 0.24518100 0.00000000 1
| 229 | 229 |
# generated using pymatgen
data_Sr3PrMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76876600
_cell_length_b 7.76876600
_cell_length_c 7.76876600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3PrMn4O12
_chemical_formula_sum 'Sr6 Pr2 Mn8 O24'
_cell_volume 468.87396767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn9 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn11 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn12 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn14 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.24518050 0.00000000 0.75481950 1.0
O O17 1 0.74518050 0.50000000 0.74518050 1.0
O O18 1 0.25481950 0.50000000 0.25481950 1.0
O O19 1 0.25481950 0.50000000 0.74518050 1.0
O O20 1 0.50000000 0.25481950 0.74518050 1.0
O O21 1 0.50000000 0.25481950 0.25481950 1.0
O O22 1 0.00000000 0.24518050 0.75481950 1.0
O O23 1 0.50000000 0.74518050 0.74518050 1.0
O O24 1 0.25481950 0.25481950 0.50000000 1.0
O O25 1 0.24518050 0.24518050 0.00000000 1.0
O O26 1 0.74518050 0.25481950 0.50000000 1.0
O O27 1 0.25481950 0.74518050 0.50000000 1.0
O O28 1 0.74518050 0.50000000 0.25481950 1.0
O O29 1 0.24518050 0.00000000 0.24518050 1.0
O O30 1 0.75481950 0.00000000 0.75481950 1.0
O O31 1 0.75481950 0.00000000 0.24518050 1.0
O O32 1 0.00000000 0.75481950 0.24518050 1.0
O O33 1 0.00000000 0.75481950 0.75481950 1.0
O O34 1 0.50000000 0.74518050 0.25481950 1.0
O O35 1 0.00000000 0.24518050 0.24518050 1.0
O O36 1 0.75481950 0.75481950 0.00000000 1.0
O O37 1 0.74518050 0.74518050 0.50000000 1.0
O O38 1 0.24518050 0.75481950 0.00000000 1.0
O O39 1 0.75481950 0.24518050 0.00000000 1.0
|
8,703 | 42,754 |
mp-1226958
| -0.705917 | 0.0163 |
Cd2GaAgSe4
| 0.067202 |
['Ag', 'Cd', 'Ga', 'Se']
|
# generated using pymatgen
data_Cd2GaAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28445500
_cell_length_b 7.05435000
_cell_length_c 7.51958193
_cell_angle_alpha 89.65422303
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaAgSe4
_chemical_formula_sum 'Cd2 Ga1 Ag1 Se4'
_cell_volume 227.26804503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.99757500 0.16817600 1
Cd Cd1 1 0.50000000 0.46662800 0.81826000 1
Ga Ga2 1 0.00000000 0.47456700 0.34122000 1
Ag Ag3 1 0.00000000 0.98989800 0.67232100 1
Se Se4 1 0.50000000 0.59994500 0.18064300 1
Se Se5 1 0.50000000 0.09785600 0.83691700 1
Se Se6 1 0.00000000 0.13030000 0.34314800 1
Se Se7 1 0.00000000 0.61203100 0.63931500 1
| 6 | 6 |
# generated using pymatgen
data_Cd2GaAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05435000
_cell_length_b 4.28445500
_cell_length_c 7.51958193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.34577697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaAgSe4
_chemical_formula_sum 'Cd2 Ga1 Ag1 Se4'
_cell_volume 227.26804493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00242500 0.50000000 0.16817600 1.0
Cd Cd1 1 0.53337200 0.50000000 0.81826000 1.0
Ga Ga2 1 0.52543300 0.00000000 0.34122000 1.0
Ag Ag3 1 0.01010200 0.00000000 0.67232100 1.0
Se Se4 1 0.40005500 0.50000000 0.18064300 1.0
Se Se5 1 0.90214400 0.50000000 0.83691700 1.0
Se Se6 1 0.86970000 0.00000000 0.34314800 1.0
Se Se7 1 0.38796900 0.00000000 0.63931500 1.0
|
8,704 | 13,139 |
mp-12020
| -0.415213 | 0 |
ErAl4Ge2Au
| 0 |
['Al', 'Au', 'Er', 'Ge']
|
# generated using pymatgen
data_ErAl4Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56016624
_cell_length_b 10.56016624
_cell_length_c 10.56016598
_cell_angle_alpha 23.17318879
_cell_angle_beta 23.17318879
_cell_angle_gamma 23.17318990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAl4Ge2Au
_chemical_formula_sum 'Er1 Al4 Ge2 Au1'
_cell_volume 160.07942147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Al Al1 1 0.91550300 0.91550300 0.91550300 1
Al Al2 1 0.69304500 0.69304500 0.69304500 1
Al Al3 1 0.08449700 0.08449700 0.08449700 1
Al Al4 1 0.30695500 0.30695500 0.30695500 1
Ge Ge5 1 0.77897100 0.77897100 0.77897100 1
Ge Ge6 1 0.22102900 0.22102900 0.22102900 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
| 166 | 166 |
# generated using pymatgen
data_ErAl4Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24199187
_cell_length_b 4.24199187
_cell_length_c 30.81672433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAl4Ge2Au
_chemical_formula_sum 'Er3 Al12 Ge6 Au3'
_cell_volume 480.23827370
_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
Er Er0 1 0.33333333 0.66666667 0.16666667 1.0
Er Er1 1 1.00000000 1.00000000 0.50000000 1.0
Er Er2 1 0.66666667 0.33333333 0.83333333 1.0
Al Al3 1 0.66666667 0.33333333 0.24883633 1.0
Al Al4 1 0.66666667 0.33333333 0.02637833 1.0
Al Al5 1 0.00000000 0.00000000 0.08449700 1.0
Al Al6 1 0.00000000 0.00000000 0.30695500 1.0
Al Al7 1 0.33333333 0.66666667 0.58216967 1.0
Al Al8 1 0.33333333 0.66666667 0.35971167 1.0
Al Al9 1 0.66666667 0.33333333 0.41783033 1.0
Al Al10 1 0.66666667 0.33333333 0.64028833 1.0
Al Al11 1 0.00000000 0.00000000 0.91550300 1.0
Al Al12 1 0.00000000 0.00000000 0.69304500 1.0
Al Al13 1 0.33333333 0.66666667 0.75116367 1.0
Al Al14 1 0.33333333 0.66666667 0.97362167 1.0
Ge Ge15 1 0.66666667 0.33333333 0.11230433 1.0
Ge Ge16 1 0.00000000 0.00000000 0.22102900 1.0
Ge Ge17 1 0.33333333 0.66666667 0.44563767 1.0
Ge Ge18 1 0.66666667 0.33333333 0.55436233 1.0
Ge Ge19 1 0.00000000 0.00000000 0.77897100 1.0
Ge Ge20 1 0.33333333 0.66666667 0.88769567 1.0
Au Au21 1 0.00000000 0.00000000 0.00000000 1.0
Au Au22 1 0.66666667 0.33333333 0.33333333 1.0
Au Au23 1 0.33333333 0.66666667 0.66666667 1.0
|
8,705 | 32,308 |
mp-1519247
| -3.590482 | 2.2933 |
Ba2CeZrO6
| 0.024407 |
['Ba', 'Ce', 'O', 'Zr']
|
# generated using pymatgen
data_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17816790
_cell_length_b 6.17816790
_cell_length_c 6.17816790
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeZrO6
_chemical_formula_sum 'Ba2 Ce1 Zr1 O6'
_cell_volume 166.74933973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ce Ce2 1 0.00000000 0.00000000 -0.00000000 1
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74314527 0.25685473 0.25685473 1
O O5 1 0.25685473 0.74314527 0.74314527 1
O O6 1 0.74314527 0.25685473 0.74314527 1
O O7 1 0.25685473 0.74314527 0.25685473 1
O O8 1 0.74314527 0.74314527 0.25685473 1
O O9 1 0.25685473 0.25685473 0.74314527 1
| 225 | 225 |
# generated using pymatgen
data_Ba2CeZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73724883
_cell_length_b 8.73724883
_cell_length_c 8.73724883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CeZrO6
_chemical_formula_sum 'Ba8 Ce4 Zr4 O24'
_cell_volume 666.99735772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce8 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr12 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr13 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr14 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25685473 0.00000000 1.0
O O17 1 0.00000000 0.74314527 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24314527 1.0
O O19 1 0.00000000 0.50000000 0.75685473 1.0
O O20 1 0.74314527 0.00000000 0.00000000 1.0
O O21 1 0.75685473 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75685473 0.50000000 1.0
O O23 1 0.00000000 0.24314527 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74314527 1.0
O O25 1 0.00000000 0.00000000 0.25685473 1.0
O O26 1 0.74314527 0.50000000 0.50000000 1.0
O O27 1 0.75685473 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25685473 0.50000000 1.0
O O29 1 0.50000000 0.74314527 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74314527 1.0
O O31 1 0.50000000 0.50000000 0.25685473 1.0
O O32 1 0.24314527 0.00000000 0.50000000 1.0
O O33 1 0.25685473 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75685473 0.00000000 1.0
O O35 1 0.50000000 0.24314527 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24314527 1.0
O O37 1 0.50000000 0.00000000 0.75685473 1.0
O O38 1 0.24314527 0.50000000 0.00000000 1.0
O O39 1 0.25685473 0.00000000 0.00000000 1.0
|
8,706 | 10,405 |
mp-614455
| -0.211289 | 0 |
GdCu
| 0 |
['Cu', 'Gd']
|
# generated using pymatgen
data_GdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50609800
_cell_length_b 3.50609800
_cell_length_c 3.50609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCu
_chemical_formula_sum 'Gd1 Cu1'
_cell_volume 43.09949218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_GdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50609800
_cell_length_b 3.50609800
_cell_length_c 3.50609800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCu
_chemical_formula_sum 'Gd1 Cu1'
_cell_volume 43.09949218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
|
8,707 | 2,654 |
mp-1210536
| -2.015499 | 4.5039 |
Na3DyBr6
| 0 |
['Br', 'Dy', 'Na']
|
# generated using pymatgen
data_Na3DyBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73678300
_cell_length_b 7.41475100
_cell_length_c 13.17745086
_cell_angle_alpha 55.94556402
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3DyBr6
_chemical_formula_sum 'Na6 Dy2 Br12'
_cell_volume 626.30230016
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.05956500 0.72912700 0.75699800 1
Na Na3 1 0.94043500 0.27087300 0.24300200 1
Na Na4 1 0.55956500 0.27087300 0.74300200 1
Na Na5 1 0.44043500 0.72912700 0.25699800 1
Dy Dy6 1 0.50000000 0.00000000 0.50000000 1
Dy Dy7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.80454500 0.75071000 0.57688900 1
Br Br9 1 0.19545500 0.24929000 0.42311100 1
Br Br10 1 0.30454500 0.24929000 0.92311100 1
Br Br11 1 0.69545500 0.75071000 0.07688900 1
Br Br12 1 0.43653300 0.89132400 0.73968600 1
Br Br13 1 0.56346700 0.10867600 0.26031400 1
Br Br14 1 0.93653300 0.10867600 0.76031400 1
Br Br15 1 0.06346700 0.89132400 0.23968600 1
Br Br16 1 0.31927000 0.62577900 0.56157500 1
Br Br17 1 0.68073000 0.37422100 0.43842500 1
Br Br18 1 0.81927000 0.37422100 0.93842500 1
Br Br19 1 0.18073000 0.62577900 0.06157500 1
| 14 | 14 |
# generated using pymatgen
data_Na3DyBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41475100
_cell_length_b 7.73678300
_cell_length_c 13.17745086
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.05443598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3DyBr6
_chemical_formula_sum 'Na6 Dy2 Br12'
_cell_volume 626.30230027
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.27087300 0.94043500 0.75699800 1.0
Na Na3 1 0.72912700 0.05956500 0.24300200 1.0
Na Na4 1 0.72912700 0.44043500 0.74300200 1.0
Na Na5 1 0.27087300 0.55956500 0.25699800 1.0
Dy Dy6 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.24929000 0.19545500 0.57688900 1.0
Br Br9 1 0.75071000 0.80454500 0.42311100 1.0
Br Br10 1 0.75071000 0.69545500 0.92311100 1.0
Br Br11 1 0.24929000 0.30454500 0.07688900 1.0
Br Br12 1 0.10867600 0.56346700 0.73968600 1.0
Br Br13 1 0.89132400 0.43653300 0.26031400 1.0
Br Br14 1 0.89132400 0.06346700 0.76031400 1.0
Br Br15 1 0.10867600 0.93653300 0.23968600 1.0
Br Br16 1 0.37422100 0.68073000 0.56157500 1.0
Br Br17 1 0.62577900 0.31927000 0.43842500 1.0
Br Br18 1 0.62577900 0.18073000 0.93842500 1.0
Br Br19 1 0.37422100 0.81927000 0.06157500 1.0
|
8,708 | 6,477 |
mp-972526
| -0.698843 | 0 |
SmSnAu2
| 0 |
['Sm', 'Sn', 'Au']
|
# generated using pymatgen
data_SmSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04487737
_cell_length_b 5.04487737
_cell_length_c 5.04487737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnAu2
_chemical_formula_sum 'Sm1 Sn1 Au2'
_cell_volume 90.78975508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_SmSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13453400
_cell_length_b 7.13453400
_cell_length_c 7.13453400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnAu2
_chemical_formula_sum 'Sm4 Sn4 Au8'
_cell_volume 363.15901989
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,709 | 1,662 |
mp-1212756
| -2.580842 | 0.8183 |
EuBrCl
| 0 |
['Br', 'Cl', 'Eu']
|
# generated using pymatgen
data_EuBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30324900
_cell_length_b 8.05540400
_cell_length_c 9.71765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBrCl
_chemical_formula_sum 'Eu4 Br4 Cl4'
_cell_volume 336.85663080
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80641500 0.84768700 1
Eu Eu1 1 0.25000000 0.19358500 0.15231300 1
Eu Eu2 1 0.25000000 0.69358500 0.34768700 1
Eu Eu3 1 0.75000000 0.30641500 0.65231300 1
Br Br4 1 0.75000000 0.99366800 0.32207100 1
Br Br5 1 0.25000000 0.00633200 0.67792900 1
Br Br6 1 0.25000000 0.50633200 0.82207100 1
Br Br7 1 0.75000000 0.49366800 0.17792900 1
Cl Cl8 1 0.75000000 0.65996500 0.55448500 1
Cl Cl9 1 0.25000000 0.34003500 0.44551500 1
Cl Cl10 1 0.25000000 0.84003500 0.05448500 1
Cl Cl11 1 0.75000000 0.15996500 0.94551500 1
| 62 | 62 |
# generated using pymatgen
data_EuBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30324900
_cell_length_b 8.05540400
_cell_length_c 9.71765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBrCl
_chemical_formula_sum 'Eu4 Br4 Cl4'
_cell_volume 336.85663080
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30641500 0.34768700 1.0
Eu Eu1 1 0.25000000 0.69358500 0.65231300 1.0
Eu Eu2 1 0.25000000 0.19358500 0.84768700 1.0
Eu Eu3 1 0.75000000 0.80641500 0.15231300 1.0
Br Br4 1 0.75000000 0.49366800 0.82207100 1.0
Br Br5 1 0.25000000 0.50633200 0.17792900 1.0
Br Br6 1 0.25000000 0.00633200 0.32207100 1.0
Br Br7 1 0.75000000 0.99366800 0.67792900 1.0
Cl Cl8 1 0.75000000 0.15996500 0.05448500 1.0
Cl Cl9 1 0.25000000 0.84003500 0.94551500 1.0
Cl Cl10 1 0.25000000 0.34003500 0.55448500 1.0
Cl Cl11 1 0.75000000 0.65996500 0.44551500 1.0
|
8,710 | 17,512 |
mp-1025129
| -0.584062 | 0 |
TmSnGe
| 0 |
['Ge', 'Sn', 'Tm']
|
# generated using pymatgen
data_TmSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32384764
_cell_length_b 8.32384764
_cell_length_c 4.06049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.39727420
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnGe
_chemical_formula_sum 'Tm2 Sn2 Ge2'
_cell_volume 138.97591382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40616800 0.59383200 0.25000000 1
Tm Tm1 1 0.59383200 0.40616800 0.75000000 1
Sn Sn2 1 0.75406100 0.24593900 0.25000000 1
Sn Sn3 1 0.24593900 0.75406100 0.75000000 1
Ge Ge4 1 0.05525300 0.94474700 0.25000000 1
Ge Ge5 1 0.94474700 0.05525300 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_TmSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25296600
_cell_length_b 16.09528000
_cell_length_c 4.06049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnGe
_chemical_formula_sum 'Tm4 Sn4 Ge4'
_cell_volume 277.95182767
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.09383200 0.75000000 1.0
Tm Tm1 1 0.00000000 0.40616800 0.25000000 1.0
Tm Tm2 1 0.00000000 0.59383200 0.75000000 1.0
Tm Tm3 1 0.50000000 0.90616800 0.25000000 1.0
Sn Sn4 1 0.00000000 0.24593900 0.75000000 1.0
Sn Sn5 1 0.50000000 0.25406100 0.25000000 1.0
Sn Sn6 1 0.50000000 0.74593900 0.75000000 1.0
Sn Sn7 1 0.00000000 0.75406100 0.25000000 1.0
Ge Ge8 1 0.50000000 0.44474700 0.75000000 1.0
Ge Ge9 1 0.00000000 0.05525300 0.25000000 1.0
Ge Ge10 1 0.00000000 0.94474700 0.75000000 1.0
Ge Ge11 1 0.50000000 0.55525300 0.25000000 1.0
|
8,711 | 27,776 |
mp-1227803
| -0.458437 | 0 |
BaSn2Bi
| 0.013384 |
['Ba', 'Bi', 'Sn']
|
# generated using pymatgen
data_BaSn2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31469871
_cell_length_b 7.31469871
_cell_length_c 12.23085222
_cell_angle_alpha 72.58459350
_cell_angle_beta 72.58459350
_cell_angle_gamma 59.96414354
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn2Bi
_chemical_formula_sum 'Ba4 Sn8 Bi4'
_cell_volume 531.63513382
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78645700 0.78645700 0.64036300 1
Ba Ba1 1 0.21441500 0.21441500 0.35929900 1
Ba Ba2 1 0.37109400 0.37109400 0.88806600 1
Ba Ba3 1 0.62907500 0.62907500 0.11306800 1
Sn Sn4 1 0.09758800 0.09758800 0.12329700 1
Sn Sn5 1 0.68300500 0.09611200 0.12340600 1
Sn Sn6 1 0.09611200 0.68300500 0.12340600 1
Sn Sn7 1 0.90455300 0.90455300 0.87224300 1
Sn Sn8 1 0.31662900 0.90278600 0.87519900 1
Sn Sn9 1 0.90278600 0.31662900 0.87519900 1
Sn Sn10 1 0.78638800 0.29643300 0.62566900 1
Sn Sn11 1 0.29643300 0.78638800 0.62566900 1
Bi Bi12 1 0.29692000 0.29692000 0.62345100 1
Bi Bi13 1 0.21011300 0.70670000 0.37566800 1
Bi Bi14 1 0.70670000 0.21011300 0.37566800 1
Bi Bi15 1 0.70173500 0.70173500 0.38032700 1
| 8 | 8 |
# generated using pymatgen
data_BaSn2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67171801
_cell_length_b 7.31073400
_cell_length_c 12.23085222
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.21454482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn2Bi
_chemical_formula_sum 'Ba8 Sn16 Bi8'
_cell_volume 1063.27026833
_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
Ba Ba0 1 0.78645700 0.00000000 0.35963700 1.0
Ba Ba1 1 0.21441500 0.00000000 0.64070100 1.0
Ba Ba2 1 0.87109400 0.50000000 0.11193400 1.0
Ba Ba3 1 0.12907500 0.50000000 0.88693200 1.0
Ba Ba4 1 0.28645700 0.50000000 0.35963700 1.0
Ba Ba5 1 0.71441500 0.50000000 0.64070100 1.0
Ba Ba6 1 0.37109400 0.00000000 0.11193400 1.0
Ba Ba7 1 0.62907500 0.00000000 0.88693200 1.0
Sn Sn8 1 0.09758800 0.00000000 0.87670300 1.0
Sn Sn9 1 0.38955850 0.70655350 0.87659400 1.0
Sn Sn10 1 0.38955850 0.29344650 0.87659400 1.0
Sn Sn11 1 0.90455300 0.00000000 0.12775700 1.0
Sn Sn12 1 0.60970750 0.29307850 0.12480100 1.0
Sn Sn13 1 0.60970750 0.70692150 0.12480100 1.0
Sn Sn14 1 0.04141050 0.25502250 0.37433100 1.0
Sn Sn15 1 0.04141050 0.74497750 0.37433100 1.0
Sn Sn16 1 0.59758800 0.50000000 0.87670300 1.0
Sn Sn17 1 0.88955850 0.20655350 0.87659400 1.0
Sn Sn18 1 0.88955850 0.79344650 0.87659400 1.0
Sn Sn19 1 0.40455300 0.50000000 0.12775700 1.0
Sn Sn20 1 0.10970750 0.79307850 0.12480100 1.0
Sn Sn21 1 0.10970750 0.20692150 0.12480100 1.0
Sn Sn22 1 0.54141050 0.75502250 0.37433100 1.0
Sn Sn23 1 0.54141050 0.24497750 0.37433100 1.0
Bi Bi24 1 0.79692000 0.50000000 0.37654900 1.0
Bi Bi25 1 0.95840650 0.74829350 0.62433200 1.0
Bi Bi26 1 0.95840650 0.25170650 0.62433200 1.0
Bi Bi27 1 0.20173500 0.50000000 0.61967300 1.0
Bi Bi28 1 0.29692000 0.00000000 0.37654900 1.0
Bi Bi29 1 0.45840650 0.24829350 0.62433200 1.0
Bi Bi30 1 0.45840650 0.75170650 0.62433200 1.0
Bi Bi31 1 0.70173500 0.00000000 0.61967300 1.0
|
8,712 | 40,195 |
mp-1220554
| -0.127229 | 0 |
Nd(TiCo5)2
| 0.055428 |
['Co', 'Nd', 'Ti']
|
# generated using pymatgen
data_Nd(TiCo5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70947600
_cell_length_b 6.43602996
_cell_length_c 6.43602996
_cell_angle_alpha 96.83559019
_cell_angle_beta 111.46101632
_cell_angle_gamma 68.53898368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(TiCo5)2
_chemical_formula_sum 'Nd1 Ti2 Co10'
_cell_volume 168.94032489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.34894300 0.34894300 1
Ti Ti2 1 0.00000000 0.65105700 0.65105700 1
Co Co3 1 0.72249000 0.77751000 0.22249000 1
Co Co4 1 0.27751000 0.22249000 0.77751000 1
Co Co5 1 0.50000000 0.77659700 0.77659700 1
Co Co6 1 0.50000000 0.22340300 0.22340300 1
Co Co7 1 0.50000000 0.00000000 0.50000000 1
Co Co8 1 0.00000000 0.00000000 0.50000000 1
Co Co9 1 0.50000000 0.50000000 0.00000000 1
Co Co10 1 0.00000000 0.50000000 0.00000000 1
Co Co11 1 0.64071300 0.35928700 0.64071300 1
Co Co12 1 0.35928700 0.64071300 0.35928700 1
| 71 | 71 |
# generated using pymatgen
data_Nd(TiCo5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70947600
_cell_length_b 8.39798000
_cell_length_c 8.54310800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(TiCo5)2
_chemical_formula_sum 'Nd2 Ti4 Co20'
_cell_volume 337.88064978
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.34894300 1.0
Ti Ti3 1 0.00000000 0.00000000 0.65105700 1.0
Ti Ti4 1 0.50000000 0.50000000 0.84894300 1.0
Ti Ti5 1 0.50000000 0.50000000 0.15105700 1.0
Co Co6 1 0.00000000 0.27751000 0.50000000 1.0
Co Co7 1 0.00000000 0.72249000 0.50000000 1.0
Co Co8 1 0.50000000 0.00000000 0.77659700 1.0
Co Co9 1 0.50000000 0.00000000 0.22340300 1.0
Co Co10 1 0.75000000 0.25000000 0.75000000 1.0
Co Co11 1 0.25000000 0.25000000 0.75000000 1.0
Co Co12 1 0.25000000 0.75000000 0.75000000 1.0
Co Co13 1 0.75000000 0.75000000 0.75000000 1.0
Co Co14 1 0.50000000 0.85928700 0.50000000 1.0
Co Co15 1 0.50000000 0.14071300 0.50000000 1.0
Co Co16 1 0.50000000 0.77751000 0.00000000 1.0
Co Co17 1 0.50000000 0.22249000 0.00000000 1.0
Co Co18 1 0.00000000 0.50000000 0.27659700 1.0
Co Co19 1 0.00000000 0.50000000 0.72340300 1.0
Co Co20 1 0.25000000 0.75000000 0.25000000 1.0
Co Co21 1 0.75000000 0.75000000 0.25000000 1.0
Co Co22 1 0.75000000 0.25000000 0.25000000 1.0
Co Co23 1 0.25000000 0.25000000 0.25000000 1.0
Co Co24 1 0.00000000 0.35928700 0.00000000 1.0
Co Co25 1 0.00000000 0.64071300 0.00000000 1.0
|
8,713 | 31,283 |
mp-1227823
| -0.506166 | 0 |
Ca2Eu2In3Ge4
| 0.021408 |
['Ca', 'Eu', 'Ge', 'In']
|
# generated using pymatgen
data_Ca2Eu2In3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67728983
_cell_length_b 8.67728983
_cell_length_c 7.41704916
_cell_angle_alpha 73.60068224
_cell_angle_beta 73.60068224
_cell_angle_gamma 31.46626877
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Eu2In3Ge4
_chemical_formula_sum 'Ca2 Eu2 In3 Ge4'
_cell_volume 278.69647048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57624500 0.57624500 0.63342200 1
Ca Ca1 1 0.42375500 0.42375500 0.36657800 1
Eu Eu2 1 0.35314600 0.35314600 0.92340100 1
Eu Eu3 1 0.64685400 0.64685400 0.07659900 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.21342700 0.21342700 0.37525500 1
In In6 1 0.78657300 0.78657300 0.62474500 1
Ge Ge7 1 0.05388200 0.05388200 0.34158500 1
Ge Ge8 1 0.94611800 0.94611800 0.65841500 1
Ge Ge9 1 0.19019000 0.19019000 0.77117700 1
Ge Ge10 1 0.80981000 0.80981000 0.22882300 1
| 12 | 12 |
# generated using pymatgen
data_Ca2Eu2In3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.70439200
_cell_length_b 4.70581800
_cell_length_c 7.41704916
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.05677718
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Eu2In3Ge4
_chemical_formula_sum 'Ca4 Eu4 In6 Ge8'
_cell_volume 557.39294087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92375500 0.50000000 0.63342200 1.0
Ca Ca1 1 0.57624500 0.00000000 0.36657800 1.0
Ca Ca2 1 0.42375500 0.00000000 0.63342200 1.0
Ca Ca3 1 0.07624500 0.50000000 0.36657800 1.0
Eu Eu4 1 0.64685400 0.00000000 0.92340100 1.0
Eu Eu5 1 0.85314600 0.50000000 0.07659900 1.0
Eu Eu6 1 0.14685400 0.50000000 0.92340100 1.0
Eu Eu7 1 0.35314600 0.00000000 0.07659900 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.78657300 0.00000000 0.37525500 1.0
In In10 1 0.71342700 0.50000000 0.62474500 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.28657300 0.50000000 0.37525500 1.0
In In13 1 0.21342700 0.00000000 0.62474500 1.0
Ge Ge14 1 0.94611800 0.00000000 0.34158500 1.0
Ge Ge15 1 0.55388200 0.50000000 0.65841500 1.0
Ge Ge16 1 0.80981000 0.00000000 0.77117700 1.0
Ge Ge17 1 0.69019000 0.50000000 0.22882300 1.0
Ge Ge18 1 0.44611800 0.50000000 0.34158500 1.0
Ge Ge19 1 0.05388200 0.00000000 0.65841500 1.0
Ge Ge20 1 0.30981000 0.50000000 0.77117700 1.0
Ge Ge21 1 0.19019000 0.00000000 0.22882300 1.0
|
8,714 | 38,854 |
mp-557825
| -0.660455 | 4.7105 |
H4CN2O
| 0.049666 |
['C', 'H', 'N', 'O']
|
# generated using pymatgen
data_H4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16188800
_cell_length_b 5.16188800
_cell_length_c 5.66413900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4CN2O
_chemical_formula_sum 'H8 C2 N4 O2'
_cell_volume 150.92148054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.33420100 0.50000000 0.10562500 1
H H1 1 0.00000000 0.16579900 0.10562500 1
H H2 1 0.16579900 0.00000000 0.89437500 1
H H3 1 0.50000000 0.66579900 0.89437500 1
H H4 1 0.83420100 0.00000000 0.89437500 1
H H5 1 0.66579900 0.50000000 0.10562500 1
H H6 1 0.00000000 0.83420100 0.10562500 1
H H7 1 0.50000000 0.33420100 0.89437500 1
C C8 1 0.00000000 0.50000000 0.47762000 1
C C9 1 0.50000000 0.00000000 0.52238000 1
N N10 1 0.50000000 0.00000000 0.73583700 1
N N11 1 0.00000000 0.50000000 0.26416300 1
N N12 1 0.50000000 0.50000000 0.00000000 1
N N13 1 0.00000000 0.00000000 0.00000000 1
O O14 1 0.50000000 0.00000000 0.30897800 1
O O15 1 0.00000000 0.50000000 0.69102200 1
| 129 | 129 |
# generated using pymatgen
data_H4CN2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16188800
_cell_length_b 5.16188800
_cell_length_c 5.66413900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4CN2O
_chemical_formula_sum 'H8 C2 N4 O2'
_cell_volume 150.92148054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.33420100 0.50000000 0.10562500 1.0
H H1 1 0.00000000 0.16579900 0.10562500 1.0
H H2 1 0.16579900 0.00000000 0.89437500 1.0
H H3 1 0.50000000 0.66579900 0.89437500 1.0
H H4 1 0.83420100 0.00000000 0.89437500 1.0
H H5 1 0.66579900 0.50000000 0.10562500 1.0
H H6 1 0.00000000 0.83420100 0.10562500 1.0
H H7 1 0.50000000 0.33420100 0.89437500 1.0
C C8 1 0.00000000 0.50000000 0.47762000 1.0
C C9 1 0.50000000 0.00000000 0.52238000 1.0
N N10 1 0.50000000 0.00000000 0.73583700 1.0
N N11 1 0.00000000 0.50000000 0.26416300 1.0
N N12 1 0.50000000 0.50000000 0.00000000 1.0
N N13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.50000000 0.00000000 0.30897800 1.0
O O15 1 0.00000000 0.50000000 0.69102200 1.0
|
8,715 | 28,494 |
mp-982443
| -0.334471 | 0 |
NaCaPb2
| 0.01445 |
['Ca', 'Na', 'Pb']
|
# generated using pymatgen
data_NaCaPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53064983
_cell_length_b 5.53064983
_cell_length_c 5.53064983
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaPb2
_chemical_formula_sum 'Na1 Ca1 Pb2'
_cell_volume 119.62266929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_NaCaPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82152000
_cell_length_b 7.82152000
_cell_length_c 7.82152000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaPb2
_chemical_formula_sum 'Na4 Ca4 Pb8'
_cell_volume 478.49067684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb8 1 0.75000000 0.25000000 0.25000000 1.0
Pb Pb9 1 0.75000000 0.25000000 0.75000000 1.0
Pb Pb10 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb11 1 0.75000000 0.75000000 0.25000000 1.0
Pb Pb12 1 0.25000000 0.25000000 0.75000000 1.0
Pb Pb13 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb14 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb15 1 0.25000000 0.75000000 0.75000000 1.0
|
8,716 | 18,673 |
mp-1222823
| -0.694918 | 0 |
LaGaSi
| 0 |
['Ga', 'La', 'Si']
|
# generated using pymatgen
data_LaGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86683356
_cell_length_b 7.86683356
_cell_length_c 7.86683356
_cell_angle_alpha 148.21783502
_cell_angle_beta 148.21783502
_cell_angle_gamma 45.56390000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaSi
_chemical_formula_sum 'La2 Ga2 Si2'
_cell_volume 134.61112052
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62465300 0.12465300 0.50000000 1
La La1 1 0.87465300 0.87465300 0.00000000 1
Ga Ga2 1 0.04171800 0.54171800 0.50000000 1
Ga Ga3 1 0.29171800 0.29171800 0.00000000 1
Si Si4 1 0.45862900 0.45862900 0.00000000 1
Si Si5 1 0.20862900 0.70862900 0.50000000 1
| 109 | 109 |
# generated using pymatgen
data_LaGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30802800
_cell_length_b 4.30802800
_cell_length_c 14.50620800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaSi
_chemical_formula_sum 'La4 Ga4 Si4'
_cell_volume 269.22224103
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.12465300 1.0
La La1 1 0.50000000 0.00000000 0.37465300 1.0
La La2 1 0.00000000 0.00000000 0.62465300 1.0
La La3 1 0.00000000 0.50000000 0.87465300 1.0
Ga Ga4 1 0.00000000 0.00000000 0.04171800 1.0
Ga Ga5 1 0.00000000 0.50000000 0.29171800 1.0
Ga Ga6 1 0.50000000 0.50000000 0.54171800 1.0
Ga Ga7 1 0.50000000 0.00000000 0.79171800 1.0
Si Si8 1 0.00000000 0.50000000 0.45862900 1.0
Si Si9 1 0.00000000 0.00000000 0.20862900 1.0
Si Si10 1 0.50000000 0.00000000 0.95862900 1.0
Si Si11 1 0.50000000 0.50000000 0.70862900 1.0
|
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